Molecule SMILES: CC12CC3CC1(O)CC23
Rotational constants A, B, C (GHz): 2.17975, 2.0481, 1.62017
Dipole moment mu (Debye): 1.1306
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 971.43
Zero-point vibrational energy (Hartree): 0.183536
Internal energy at 0 K (Hartree): -387.066901
Internal energy at 298.15 K (Hartree): -387.058994
Enthalpy at 298.15 K (Hartree): -387.058049
Free energy at 298.15 K (Hartree): -387.098531
Heat capacity at 298.15 K (cal/mol K): 32.776
Atomization energy at 0 K (kcal/mol): -2023.63494883
Atomization energy at 298.15 K (kcal/mol): -2037.3378628631
Atomization enthalpy at 298.15 K (kcal/mol): -2049.192135382
Atomization free energy at 298.15 K (kcal/mol): -1880.8571985511