Molecule SMILES: CC1N(CC1(C)C)C=O
Rotational constants A, B, C (GHz): 2.54343, 1.15873, 0.97412
Dipole moment mu (Debye): 4.3773
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1333.4614
Zero-point vibrational energy (Hartree): 0.192473
Internal energy at 0 K (Hartree): -404.37485
Internal energy at 298.15 K (Hartree): -404.364695
Enthalpy at 298.15 K (Hartree): -404.363751
Free energy at 298.15 K (Hartree): -404.410338
Heat capacity at 298.15 K (cal/mol K): 37.266
Atomization energy at 0 K (kcal/mol): -2067.928926613
Atomization energy at 298.15 K (kcal/mol): -2081.109125649
Atomization enthalpy at 298.15 K (kcal/mol): -2093.557021682
Atomization free energy at 298.15 K (kcal/mol): -1920.5785182511