Molecule SMILES: O=C1CCN2CC2C=C1
Rotational constants A, B, C (GHz): 3.30947, 1.38656, 1.05803
Dipole moment mu (Debye): 3.1571
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1119.4774
Zero-point vibrational energy (Hartree): 0.149473
Internal energy at 0 K (Hartree): -401.944371
Internal energy at 298.15 K (Hartree): -401.936842
Enthalpy at 298.15 K (Hartree): -401.935898
Free energy at 298.15 K (Hartree): -401.976564
Heat capacity at 298.15 K (cal/mol K): 29.483
Atomization energy at 0 K (kcal/mol): -1798.48471963
Atomization energy at 298.15 K (kcal/mol): -1809.7585463241
Atomization enthalpy at 298.15 K (kcal/mol): -1819.834458337
Atomization free energy at 298.15 K (kcal/mol): -1675.808592657