Molecule SMILES: OC12CCC1C=CCC2
Rotational constants A, B, C (GHz): 2.4194, 1.70793, 1.32503
Dipole moment mu (Debye): 1.3437
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1061.9502
Zero-point vibrational energy (Hartree): 0.184398
Internal energy at 0 K (Hartree): -387.100665
Internal energy at 298.15 K (Hartree): -387.092681
Enthalpy at 298.15 K (Hartree): -387.091736
Free energy at 298.15 K (Hartree): -387.132596
Heat capacity at 298.15 K (cal/mol K): 32.77
Atomization energy at 0 K (kcal/mol): -2044.822162706
Atomization energy at 298.15 K (kcal/mol): -2058.4767585461
Atomization enthalpy at 298.15 K (kcal/mol): -2070.331031065
Atomization free energy at 298.15 K (kcal/mol): -1902.233292636