Molecule SMILES: C1C2C1C1CC3C(O1)C23
Rotational constants A, B, C (GHz): 2.87881, 2.01057, 1.82479
Dipole moment mu (Debye): 1.2423
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 861.2292
Zero-point vibrational energy (Hartree): 0.164073
Internal energy at 0 K (Hartree): -385.875923
Internal energy at 298.15 K (Hartree): -385.869961
Enthalpy at 298.15 K (Hartree): -385.869017
Free energy at 298.15 K (Hartree): -385.905766
Heat capacity at 298.15 K (cal/mol K): 26.718
Atomization energy at 0 K (kcal/mol): -1904.1371549421
Atomization energy at 298.15 K (kcal/mol): -1917.2834684921
Atomization enthalpy at 298.15 K (kcal/mol): -1927.95237651
Atomization free energy at 298.15 K (kcal/mol): -1773.6090078521