Molecule SMILES: COCC12CC(O1)C2C
Rotational constants A, B, C (GHz): 2.89757, 1.09909, 0.95549
Dipole moment mu (Debye): 1.2918
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1347.3712
Zero-point vibrational energy (Hartree): 0.180576
Internal energy at 0 K (Hartree): -424.148642
Internal energy at 298.15 K (Hartree): -424.139251
Enthalpy at 298.15 K (Hartree): -424.138306
Free energy at 298.15 K (Hartree): -424.183376
Heat capacity at 298.15 K (cal/mol K): 34.648
Atomization energy at 0 K (kcal/mol): -1938.2523092361
Atomization energy at 298.15 K (kcal/mol): -1951.023372404
Atomization enthalpy at 298.15 K (kcal/mol): -1962.877644923
Atomization free energy at 298.15 K (kcal/mol): -1797.166323221