Molecule SMILES: CCN1CC=CC1=O
Rotational constants A, B, C (GHz): 3.30991, 1.84361, 1.287
Dipole moment mu (Debye): 4.0011
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 962.1971
Zero-point vibrational energy (Hartree): 0.143135
Internal energy at 0 K (Hartree): -363.914973
Internal energy at 298.15 K (Hartree): -363.907213
Enthalpy at 298.15 K (Hartree): -363.906269
Free energy at 298.15 K (Hartree): -363.947697
Heat capacity at 298.15 K (cal/mol K): 28.232
Atomization energy at 0 K (kcal/mol): -1683.885260996
Atomization energy at 298.15 K (kcal/mol): -1694.1249528581
Atomization enthalpy at 298.15 K (kcal/mol): -1703.608496375
Atomization free energy at 298.15 K (kcal/mol): -1570.669459707