Molecule SMILES: CC1CC2N1CC2=O
Rotational constants A, B, C (GHz): 3.92347, 1.69883, 1.52294
Dipole moment mu (Debye): 2.4845
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 888.7384
Zero-point vibrational energy (Hartree): 0.141994
Internal energy at 0 K (Hartree): -363.834146
Internal energy at 298.15 K (Hartree): -363.826843
Enthalpy at 298.15 K (Hartree): -363.825898
Free energy at 298.15 K (Hartree): -363.866043
Heat capacity at 298.15 K (cal/mol K): 27.765
Atomization energy at 0 K (kcal/mol): -1633.165591053
Atomization energy at 298.15 K (kcal/mol): -1643.692054528
Atomization enthalpy at 298.15 K (kcal/mol): -1653.174970536
Atomization free energy at 298.15 K (kcal/mol): -1519.430839821