Molecule SMILES: CC12C(CO)C1CC2O
Rotational constants A, B, C (GHz): 2.17545, 1.30907, 1.14255
Dipole moment mu (Debye): 1.6385
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1222.2503
Zero-point vibrational energy (Hartree): 0.181202
Internal energy at 0 K (Hartree): -424.189222
Internal energy at 298.15 K (Hartree): -424.179461
Enthalpy at 298.15 K (Hartree): -424.178517
Free energy at 298.15 K (Hartree): -424.223751
Heat capacity at 298.15 K (cal/mol K): 36.526
Atomization energy at 0 K (kcal/mol): -1963.716624456
Atomization energy at 298.15 K (kcal/mol): -1976.255509294
Atomization enthalpy at 298.15 K (kcal/mol): -1988.110409322
Atomization free energy at 298.15 K (kcal/mol): -1822.501999096