Molecule SMILES: CC1OC2C3CC3C=C12
Rotational constants A, B, C (GHz): 3.34885, 1.46109, 1.30296
Dipole moment mu (Debye): 1.3123
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1047.8651
Zero-point vibrational energy (Hartree): 0.160464
Internal energy at 0 K (Hartree): -385.846406
Internal energy at 298.15 K (Hartree): -385.838945
Enthalpy at 298.15 K (Hartree): -385.838001
Free energy at 298.15 K (Hartree): -385.878089
Heat capacity at 298.15 K (cal/mol K): 30.05
Atomization energy at 0 K (kcal/mol): -1885.6149717891
Atomization energy at 298.15 K (kcal/mol): -1897.8206493481
Atomization enthalpy at 298.15 K (kcal/mol): -1908.489557366
Atomization free energy at 298.15 K (kcal/mol): -1756.241441259