Molecule SMILES: COCC12CC(CC1)O2
Rotational constants A, B, C (GHz): 4.00728, 1.00694, 0.95349
Dipole moment mu (Debye): 0.9971
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1339.1394
Zero-point vibrational energy (Hartree): 0.182947
Internal energy at 0 K (Hartree): -424.197072
Internal energy at 298.15 K (Hartree): -424.188441
Enthalpy at 298.15 K (Hartree): -424.187496
Free energy at 298.15 K (Hartree): -424.230923
Heat capacity at 298.15 K (cal/mol K): 32.651
Atomization energy at 0 K (kcal/mol): -1968.6425701061
Atomization energy at 298.15 K (kcal/mol): -1981.8905401141
Atomization enthalpy at 298.15 K (kcal/mol): -1993.744812633
Atomization free energy at 298.15 K (kcal/mol): -1827.002493644