Molecule SMILES: CC12CCN1CC2=O
Rotational constants A, B, C (GHz): 2.91003, 2.20125, 1.74054
Dipole moment mu (Debye): 1.9027
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 831.7888
Zero-point vibrational energy (Hartree): 0.141509
Internal energy at 0 K (Hartree): -363.840189
Internal energy at 298.15 K (Hartree): -363.832635
Enthalpy at 298.15 K (Hartree): -363.831691
Free energy at 298.15 K (Hartree): -363.872116
Heat capacity at 298.15 K (cal/mol K): 28.327
Atomization energy at 0 K (kcal/mol): -1636.95762794
Atomization energy at 298.15 K (kcal/mol): -1647.326586656
Atomization enthalpy at 298.15 K (kcal/mol): -1656.810130173
Atomization free energy at 298.15 K (kcal/mol): -1523.2417019781