Molecule SMILES: CC12COCC1C2CO
Rotational constants A, B, C (GHz): 2.26268, 1.40754, 1.11775
Dipole moment mu (Debye): 2.2809
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1197.3677
Zero-point vibrational energy (Hartree): 0.18299
Internal energy at 0 K (Hartree): -424.213677
Internal energy at 298.15 K (Hartree): -424.204566
Enthalpy at 298.15 K (Hartree): -424.203621
Free energy at 298.15 K (Hartree): -424.247391
Heat capacity at 298.15 K (cal/mol K): 34.379
Atomization energy at 0 K (kcal/mol): -1979.0623570511
Atomization energy at 298.15 K (kcal/mol): -1992.009122739
Atomization enthalpy at 298.15 K (kcal/mol): -2003.863395258
Atomization free energy at 298.15 K (kcal/mol): -1837.336311856