Molecule SMILES: CC1CC2N1C(C)C2=O
Rotational constants A, B, C (GHz): 2.44751, 1.48215, 1.13231
Dipole moment mu (Debye): 2.5244
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1162.5797
Zero-point vibrational energy (Hartree): 0.169936
Internal energy at 0 K (Hartree): -403.128046
Internal energy at 298.15 K (Hartree): -403.119133
Enthalpy at 298.15 K (Hartree): -403.118189
Free energy at 298.15 K (Hartree): -403.162041
Heat capacity at 298.15 K (cal/mol K): 33.467
Atomization energy at 0 K (kcal/mol): -1913.399815291
Atomization energy at 298.15 K (kcal/mol): -1925.582275017
Atomization enthalpy at 298.15 K (kcal/mol): -1936.84417904
Atomization free energy at 298.15 K (kcal/mol): -1778.483497764