Molecule SMILES: CC1(CO)C2COCC12
Rotational constants A, B, C (GHz): 3.01243, 1.23651, 1.13349
Dipole moment mu (Debye): 2.4504
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1182.2587
Zero-point vibrational energy (Hartree): 0.18279
Internal energy at 0 K (Hartree): -424.212773
Internal energy at 298.15 K (Hartree): -424.203767
Enthalpy at 298.15 K (Hartree): -424.202822
Free energy at 298.15 K (Hartree): -424.246053
Heat capacity at 298.15 K (cal/mol K): 34.313
Atomization energy at 0 K (kcal/mol): -1978.4950889151
Atomization energy at 298.15 K (kcal/mol): -1991.5077430481
Atomization enthalpy at 298.15 K (kcal/mol): -2003.3620155671
Atomization free energy at 298.15 K (kcal/mol): -1836.496704814