Molecule SMILES: CC1(C)CC([NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 3.41568, 1.0202, 0.93357
Dipole moment mu (Debye): 5.4972
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1327.8938
Zero-point vibrational energy (Hartree): 0.170451
Internal energy at 0 K (Hartree): -440.316547
Internal energy at 298.15 K (Hartree): -440.307342
Enthalpy at 298.15 K (Hartree): -440.306398
Free energy at 298.15 K (Hartree): -440.350856
Heat capacity at 298.15 K (cal/mol K): 34.671
Atomization energy at 0 K (kcal/mol): -1895.0100365371
Atomization energy at 298.15 K (kcal/mol): -1907.0086361261
Atomization enthalpy at 298.15 K (kcal/mol): -1918.270540149
Atomization free energy at 298.15 K (kcal/mol): -1760.0347331641