Molecule SMILES: CC1CC(C1)N(C)C=O
Rotational constants A, B, C (GHz): 3.77585, 0.85135, 0.78938
Dipole moment mu (Debye): 3.9729
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1544.5485
Zero-point vibrational energy (Hartree): 0.193683
Internal energy at 0 K (Hartree): -404.364327
Internal energy at 298.15 K (Hartree): -404.354363
Enthalpy at 298.15 K (Hartree): -404.353419
Free energy at 298.15 K (Hartree): -404.399943
Heat capacity at 298.15 K (cal/mol K): 36.113
Atomization energy at 0 K (kcal/mol): -2061.325649406
Atomization energy at 298.15 K (kcal/mol): -2074.625702661
Atomization enthalpy at 298.15 K (kcal/mol): -2087.073598694
Atomization free energy at 298.15 K (kcal/mol): -1914.0555621961