Molecule SMILES: CCC12CC(C1)C21CO1
Rotational constants A, B, C (GHz): 2.73894, 1.35181, 1.14941
Dipole moment mu (Debye): 1.7284
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 1182.2997
Zero-point vibrational energy (Hartree): 0.182188
Internal energy at 0 K (Hartree): -387.022692
Internal energy at 298.15 K (Hartree): -387.014182
Enthalpy at 298.15 K (Hartree): -387.013237
Free energy at 298.15 K (Hartree): -387.055805
Heat capacity at 298.15 K (cal/mol K): 33.245
Atomization energy at 0 K (kcal/mol): -1995.8934034491
Atomization energy at 298.15 K (kcal/mol): -2009.2179295551
Atomization enthalpy at 298.15 K (kcal/mol): -2021.072202074
Atomization free energy at 298.15 K (kcal/mol): -1854.0462490171