Molecule SMILES: CC1(C)[NH2+]C1CC([O-])=O
Rotational constants A, B, C (GHz): 3.75901, 0.86039, 0.84784
Dipole moment mu (Debye): 6.2614
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1454.115
Zero-point vibrational energy (Hartree): 0.169838
Internal energy at 0 K (Hartree): -440.313073
Internal energy at 298.15 K (Hartree): -440.303516
Enthalpy at 298.15 K (Hartree): -440.302572
Free energy at 298.15 K (Hartree): -440.347949
Heat capacity at 298.15 K (cal/mol K): 35.357
Atomization energy at 0 K (kcal/mol): -1892.830070271
Atomization energy at 298.15 K (kcal/mol): -1904.6077866921
Atomization enthalpy at 298.15 K (kcal/mol): -1915.869690715
Atomization free energy at 298.15 K (kcal/mol): -1758.2105645011