Molecule SMILES: CC12CC1C1C(CO)C21
Rotational constants A, B, C (GHz): 3.58042, 1.01287, 0.99034
Dipole moment mu (Debye): 1.1722
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1319.4297
Zero-point vibrational energy (Hartree): 0.181666
Internal energy at 0 K (Hartree): -387.004724
Internal energy at 298.15 K (Hartree): -386.995797
Enthalpy at 298.15 K (Hartree): -386.994852
Free energy at 298.15 K (Hartree): -387.038303
Heat capacity at 298.15 K (cal/mol K): 34.817
Atomization energy at 0 K (kcal/mol): -1984.6183217371
Atomization energy at 298.15 K (kcal/mol): -1997.6811765901
Atomization enthalpy at 298.15 K (kcal/mol): -2009.535449109
Atomization free energy at 298.15 K (kcal/mol): -1843.0635864991