Molecule SMILES: O=CC1C2N1CC21CC1
Rotational constants A, B, C (GHz): 4.27661, 0.96709, 0.89035
Dipole moment mu (Debye): 3.6713
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1324.6986
Zero-point vibrational energy (Hartree): 0.146883
Internal energy at 0 K (Hartree): -401.891084
Internal energy at 298.15 K (Hartree): -401.883045
Enthalpy at 298.15 K (Hartree): -401.8821
Free energy at 298.15 K (Hartree): -401.923901
Heat capacity at 298.15 K (cal/mol K): 30.645
Atomization energy at 0 K (kcal/mol): -1765.046647547
Atomization energy at 298.15 K (kcal/mol): -1776.000444651
Atomization enthalpy at 298.15 K (kcal/mol): -1786.075729155
Atomization free energy at 298.15 K (kcal/mol): -1642.7620861901