Molecule SMILES: OC1C=CCC2CC12O
Rotational constants A, B, C (GHz): 2.27259, 1.82857, 1.22164
Dipole moment mu (Debye): 1.7854
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1053.0775
Zero-point vibrational energy (Hartree): 0.159994
Internal energy at 0 K (Hartree): -423.023258
Internal energy at 298.15 K (Hartree): -423.015143
Enthalpy at 298.15 K (Hartree): -423.014199
Free energy at 298.15 K (Hartree): -423.055353
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -1859.9153406941
Atomization energy at 298.15 K (kcal/mol): -1871.7099998581
Atomization enthalpy at 298.15 K (kcal/mol): -1882.378907876
Atomization free energy at 298.15 K (kcal/mol): -1730.5443202001