Molecule SMILES: OC1C=C2CC3C1C23O
Rotational constants A, B, C (GHz): 2.98563, 1.54612, 1.35537
Dipole moment mu (Debye): 1.7579
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 987.586
Zero-point vibrational energy (Hartree): 0.13517
Internal energy at 0 K (Hartree): -421.706555
Internal energy at 298.15 K (Hartree): -421.698906
Enthalpy at 298.15 K (Hartree): -421.697962
Free energy at 298.15 K (Hartree): -421.738228
Heat capacity at 298.15 K (cal/mol K): 30.718
Atomization energy at 0 K (kcal/mol): -1661.5239777811
Atomization energy at 298.15 K (kcal/mol): -1671.8339506511
Atomization enthalpy at 298.15 K (kcal/mol): -1681.316866659
Atomization free energy at 298.15 K (kcal/mol): -1545.259110261