Molecule SMILES: CC1CCN1CC=O
Rotational constants A, B, C (GHz): 4.31889, 1.16292, 1.00442
Dipole moment mu (Debye): 3.1302
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1188.0966
Zero-point vibrational energy (Hartree): 0.163909
Internal energy at 0 K (Hartree): -365.045464
Internal energy at 298.15 K (Hartree): -365.036793
Enthalpy at 298.15 K (Hartree): -365.035848
Free energy at 298.15 K (Hartree): -365.079341
Heat capacity at 298.15 K (cal/mol K): 31.003
Atomization energy at 0 K (kcal/mol): -1765.426918001
Atomization energy at 298.15 K (kcal/mol): -1776.872054652
Atomization enthalpy at 298.15 K (kcal/mol): -1787.54096267
Atomization free energy at 298.15 K (kcal/mol): -1639.5636728171