Molecule SMILES: CC1(C[NH2+]C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.93966, 2.11095, 1.51908
Dipole moment mu (Debye): 5.3564
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 868.215
Zero-point vibrational energy (Hartree): 0.143192
Internal energy at 0 K (Hartree): -401.016597
Internal energy at 298.15 K (Hartree): -401.009017
Enthalpy at 298.15 K (Hartree): -401.008073
Free energy at 298.15 K (Hartree): -401.048256
Heat capacity at 298.15 K (cal/mol K): 28.724
Atomization energy at 0 K (kcal/mol): -1610.9793828491
Atomization energy at 298.15 K (kcal/mol): -1621.3313988221
Atomization enthalpy at 298.15 K (kcal/mol): -1630.814942339
Atomization free energy at 298.15 K (kcal/mol): -1496.839260803