Molecule SMILES: CC1(CC[NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 3.17985, 1.81666, 1.51779
Dipole moment mu (Debye): 5.0677
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 894.2438
Zero-point vibrational energy (Hartree): 0.142775
Internal energy at 0 K (Hartree): -401.022751
Internal energy at 298.15 K (Hartree): -401.01493
Enthalpy at 298.15 K (Hartree): -401.013985
Free energy at 298.15 K (Hartree): -401.055034
Heat capacity at 298.15 K (cal/mol K): 29.044
Atomization energy at 0 K (kcal/mol): -1614.8410732351
Atomization energy at 298.15 K (kcal/mol): -1625.0418595391
Atomization enthalpy at 298.15 K (kcal/mol): -1634.524775547
Atomization free energy at 298.15 K (kcal/mol): -1501.092516805