Molecule SMILES: COCCC(O)C1CC1
Rotational constants A, B, C (GHz): 4.19967, 0.6292, 0.57496
Dipole moment mu (Debye): 0.5645
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1993.1478
Zero-point vibrational energy (Hartree): 0.203414
Internal energy at 0 K (Hartree): -425.398647
Internal energy at 298.15 K (Hartree): -425.38772
Enthalpy at 298.15 K (Hartree): -425.386776
Free energy at 298.15 K (Hartree): -425.435775
Heat capacity at 298.15 K (cal/mol K): 38.656
Atomization energy at 0 K (kcal/mol): -2094.790076867
Atomization energy at 298.15 K (kcal/mol): -2108.374391699
Atomization enthalpy at 298.15 K (kcal/mol): -2121.415283737
Atomization free energy at 298.15 K (kcal/mol): -1941.835385626