Molecule SMILES: CC1C2CC3CC2C1O3
Rotational constants A, B, C (GHz): 3.00215, 1.68825, 1.67332
Dipole moment mu (Debye): 1.4702
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 955.9294
Zero-point vibrational energy (Hartree): 0.186376
Internal energy at 0 K (Hartree): -387.100608
Internal energy at 298.15 K (Hartree): -387.093724
Enthalpy at 298.15 K (Hartree): -387.09278
Free energy at 298.15 K (Hartree): -387.131431
Heat capacity at 298.15 K (cal/mol K): 29.432
Atomization energy at 0 K (kcal/mol): -2044.7863946931
Atomization energy at 298.15 K (kcal/mol): -2059.1312504331
Atomization enthalpy at 298.15 K (kcal/mol): -2070.986150461
Atomization free energy at 298.15 K (kcal/mol): -1901.5022446511