Molecule SMILES: CC1C2C3C4C3C1(O)C24
Rotational constants A, B, C (GHz): 2.49414, 2.05105, 1.54572
Dipole moment mu (Debye): 1.2555
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 935.1789
Zero-point vibrational energy (Hartree): 0.159647
Internal energy at 0 K (Hartree): -385.817925
Internal energy at 298.15 K (Hartree): -385.810576
Enthalpy at 298.15 K (Hartree): -385.809632
Free energy at 298.15 K (Hartree): -385.849127
Heat capacity at 298.15 K (cal/mol K): 30.555
Atomization energy at 0 K (kcal/mol): -1867.7428879601
Atomization energy at 298.15 K (kcal/mol): -1880.0188465271
Atomization enthalpy at 298.15 K (kcal/mol): -1890.687754545
Atomization free energy at 298.15 K (kcal/mol): -1738.0675256011