Molecule SMILES: O=CN1CCN2CC2C1
Rotational constants A, B, C (GHz): 3.70967, 1.22051, 1.02976
Dipole moment mu (Debye): 3.5421
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1169.4533
Zero-point vibrational energy (Hartree): 0.162084
Internal energy at 0 K (Hartree): -419.20567
Internal energy at 298.15 K (Hartree): -419.197877
Enthalpy at 298.15 K (Hartree): -419.196933
Free energy at 298.15 K (Hartree): -419.238398
Heat capacity at 298.15 K (cal/mol K): 29.931
Atomization energy at 0 K (kcal/mol): -1813.505402563
Atomization energy at 298.15 K (kcal/mol): -1825.5014921161
Atomization enthalpy at 298.15 K (kcal/mol): -1836.170400134
Atomization free energy at 298.15 K (kcal/mol): -1684.1714051