Molecule SMILES: CC1C2C3C1C(O)C23O
Rotational constants A, B, C (GHz): 2.65572, 1.55263, 1.20816
Dipole moment mu (Debye): 1.2212
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1084.3411
Zero-point vibrational energy (Hartree): 0.158389
Internal energy at 0 K (Hartree): -422.971208
Internal energy at 298.15 K (Hartree): -422.962812
Enthalpy at 298.15 K (Hartree): -422.961868
Free energy at 298.15 K (Hartree): -423.003472
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -1827.2534972441
Atomization energy at 298.15 K (kcal/mol): -1838.8718263791
Atomization enthalpy at 298.15 K (kcal/mol): -1849.540734397
Atomization free energy at 298.15 K (kcal/mol): -1697.9885257711