Molecule SMILES: O=C1CCN2CC2C1
Rotational constants A, B, C (GHz): 3.51405, 1.9781, 1.54002
Dipole moment mu (Debye): 1.5843
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 852.4864
Zero-point vibrational energy (Hartree): 0.143896
Internal energy at 0 K (Hartree): -363.858949
Internal energy at 298.15 K (Hartree): -363.852002
Enthalpy at 298.15 K (Hartree): -363.851058
Free energy at 298.15 K (Hartree): -363.890664
Heat capacity at 298.15 K (cal/mol K): 26.564
Atomization energy at 0 K (kcal/mol): -1648.72969678
Atomization energy at 298.15 K (kcal/mol): -1659.4795534591
Atomization enthalpy at 298.15 K (kcal/mol): -1668.963096976
Atomization free energy at 298.15 K (kcal/mol): -1534.8807389101