Molecule SMILES: O=CN1C2CC2CC1=O
Rotational constants A, B, C (GHz): 2.9121, 1.55197, 1.09885
Dipole moment mu (Debye): 5.978
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1065.8061
Zero-point vibrational energy (Hartree): 0.124936
Internal energy at 0 K (Hartree): -437.932045
Internal energy at 298.15 K (Hartree): -437.924426
Enthalpy at 298.15 K (Hartree): -437.923482
Free energy at 298.15 K (Hartree): -437.964555
Heat capacity at 298.15 K (cal/mol K): 28.481
Atomization energy at 0 K (kcal/mol): -1654.4168108471
Atomization energy at 298.15 K (kcal/mol): -1663.8564287341
Atomization enthalpy at 298.15 K (kcal/mol): -1672.746348737
Atomization free energy at 298.15 K (kcal/mol): -1545.0545423271