Molecule SMILES: OC1C=C2CC3C2C13O
Rotational constants A, B, C (GHz): 2.56634, 1.95005, 1.38545
Dipole moment mu (Debye): 1.2189
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 943.7707
Zero-point vibrational energy (Hartree): 0.135193
Internal energy at 0 K (Hartree): -421.711642
Internal energy at 298.15 K (Hartree): -421.704107
Enthalpy at 298.15 K (Hartree): -421.703163
Free energy at 298.15 K (Hartree): -421.743086
Heat capacity at 298.15 K (cal/mol K): 30.66
Atomization energy at 0 K (kcal/mol): -1664.7161160641
Atomization energy at 298.15 K (kcal/mol): -1675.0976249601
Atomization enthalpy at 298.15 K (kcal/mol): -1684.580540968
Atomization free energy at 298.15 K (kcal/mol): -1548.307548983