Molecule SMILES: CC1C2C3CC3(O)C12O
Rotational constants A, B, C (GHz): 2.13637, 1.67825, 1.48841
Dipole moment mu (Debye): 0.9084
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1028.3839
Zero-point vibrational energy (Hartree): 0.157619
Internal energy at 0 K (Hartree): -422.972216
Internal energy at 298.15 K (Hartree): -422.963299
Enthalpy at 298.15 K (Hartree): -422.962354
Free energy at 298.15 K (Hartree): -423.005064
Heat capacity at 298.15 K (cal/mol K): 34.563
Atomization energy at 0 K (kcal/mol): -1827.8860263161
Atomization energy at 298.15 K (kcal/mol): -1839.1774232621
Atomization enthalpy at 298.15 K (kcal/mol): -1849.845703771
Atomization free energy at 298.15 K (kcal/mol): -1698.9875200991