Molecule SMILES: N=COC1CCC=C1
Rotational constants A, B, C (GHz): 6.37325, 1.10534, 0.99564
Dipole moment mu (Debye): 3.6174
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1168.5363
Zero-point vibrational energy (Hartree): 0.142923
Internal energy at 0 K (Hartree): -363.871158
Internal energy at 298.15 K (Hartree): -363.86341
Enthalpy at 298.15 K (Hartree): -363.862465
Free energy at 298.15 K (Hartree): -363.904694
Heat capacity at 298.15 K (cal/mol K): 27.783
Atomization energy at 0 K (kcal/mol): -1656.390954161
Atomization energy at 298.15 K (kcal/mol): -1666.638176131
Atomization enthalpy at 298.15 K (kcal/mol): -1676.121092139
Atomization free energy at 298.15 K (kcal/mol): -1543.68469018