Molecule SMILES: CC12CC3C(CC13)C2O
Rotational constants A, B, C (GHz): 2.23183, 2.10535, 1.53282
Dipole moment mu (Debye): 1.2028
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 976.3599
Zero-point vibrational energy (Hartree): 0.184274
Internal energy at 0 K (Hartree): -387.061637
Internal energy at 298.15 K (Hartree): -387.053945
Enthalpy at 298.15 K (Hartree): -387.053001
Free energy at 298.15 K (Hartree): -387.093053
Heat capacity at 298.15 K (cal/mol K): 32.1
Atomization energy at 0 K (kcal/mol): -2020.3317414541
Atomization energy at 298.15 K (kcal/mol): -2034.1695699221
Atomization enthalpy at 298.15 K (kcal/mol): -2046.02446995
Atomization free energy at 298.15 K (kcal/mol): -1877.4197042491