Molecule SMILES: CC12OC1C1CCC1=C2
Rotational constants A, B, C (GHz): 3.97286, 1.38245, 1.19113
Dipole moment mu (Debye): 1.4542
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1088.7074
Zero-point vibrational energy (Hartree): 0.159816
Internal energy at 0 K (Hartree): -385.858073
Internal energy at 298.15 K (Hartree): -385.850491
Enthalpy at 298.15 K (Hartree): -385.849547
Free energy at 298.15 K (Hartree): -385.889704
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1892.936119292
Atomization energy at 298.15 K (kcal/mol): -1905.065868262
Atomization enthalpy at 298.15 K (kcal/mol): -1915.73477628
Atomization free energy at 298.15 K (kcal/mol): -1763.529958294