Molecule SMILES: CC12CCC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.46591, 1.8847, 1.32418
Dipole moment mu (Debye): 1.3265
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1036.392
Zero-point vibrational energy (Hartree): 0.183649
Internal energy at 0 K (Hartree): -387.078747
Internal energy at 298.15 K (Hartree): -387.070675
Enthalpy at 298.15 K (Hartree): -387.069731
Free energy at 298.15 K (Hartree): -387.110543
Heat capacity at 298.15 K (cal/mol K): 33.17
Atomization energy at 0 K (kcal/mol): -2031.0684204441
Atomization energy at 298.15 K (kcal/mol): -2044.6677954921
Atomization enthalpy at 298.15 K (kcal/mol): -2056.52269552
Atomization free energy at 298.15 K (kcal/mol): -1888.3948366591