Molecule SMILES: CC12CC3C(C1)C3C2O
Rotational constants A, B, C (GHz): 2.35327, 1.98449, 1.52138
Dipole moment mu (Debye): 1.5753
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 977.294
Zero-point vibrational energy (Hartree): 0.184953
Internal energy at 0 K (Hartree): -387.108227
Internal energy at 298.15 K (Hartree): -387.100565
Enthalpy at 298.15 K (Hartree): -387.099621
Free energy at 298.15 K (Hartree): -387.139593
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -2049.5673857641
Atomization energy at 298.15 K (kcal/mol): -2063.4240395021
Atomization enthalpy at 298.15 K (kcal/mol): -2075.27893953
Atomization free energy at 298.15 K (kcal/mol): -1906.6239731091