Molecule SMILES: CCC12CC3C1C2C3O
Rotational constants A, B, C (GHz): 3.65068, 1.11374, 1.04612
Dipole moment mu (Debye): 1.8934
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1252.8062
Zero-point vibrational energy (Hartree): 0.182638
Internal energy at 0 K (Hartree): -387.041751
Internal energy at 298.15 K (Hartree): -387.033245
Enthalpy at 298.15 K (Hartree): -387.032301
Free energy at 298.15 K (Hartree): -387.074694
Heat capacity at 298.15 K (cal/mol K): 33.608
Atomization energy at 0 K (kcal/mol): -2007.85309748
Atomization energy at 298.15 K (kcal/mol): -2021.1801336221
Atomization enthalpy at 298.15 K (kcal/mol): -2033.03503365
Atomization free energy at 298.15 K (kcal/mol): -1865.8992665181