Molecule SMILES: CCC12NC1(C)CC2=O
Rotational constants A, B, C (GHz): 2.15906, 1.55568, 1.07301
Dipole moment mu (Debye): 2.3308
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1205.6714
Zero-point vibrational energy (Hartree): 0.169564
Internal energy at 0 K (Hartree): -403.14363
Internal energy at 298.15 K (Hartree): -403.134244
Enthalpy at 298.15 K (Hartree): -403.1333
Free energy at 298.15 K (Hartree): -403.177938
Heat capacity at 298.15 K (cal/mol K): 34.845
Atomization energy at 0 K (kcal/mol): -1923.178915547
Atomization energy at 298.15 K (kcal/mol): -1935.0645635161
Atomization enthalpy at 298.15 K (kcal/mol): -1946.326467539
Atomization free energy at 298.15 K (kcal/mol): -1788.459008337