Molecule SMILES: CC1C2C3C2(O)CC13O
Rotational constants A, B, C (GHz): 2.51009, 1.56975, 1.26651
Dipole moment mu (Debye): 2.3262
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1065.3161
Zero-point vibrational energy (Hartree): 0.157432
Internal energy at 0 K (Hartree): -422.97068
Internal energy at 298.15 K (Hartree): -422.962001
Enthalpy at 298.15 K (Hartree): -422.961057
Free energy at 298.15 K (Hartree): -423.003306
Heat capacity at 298.15 K (cal/mol K): 34.2
Atomization energy at 0 K (kcal/mol): -1826.9221724921
Atomization energy at 298.15 K (kcal/mol): -1838.3629165801
Atomization enthalpy at 298.15 K (kcal/mol): -1849.031824598
Atomization free energy at 298.15 K (kcal/mol): -1697.8843592771