Molecule SMILES: CC1(CO)COCC1O
Rotational constants A, B, C (GHz): 2.40449, 1.33631, 1.13892
Dipole moment mu (Debye): 1.1283
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1176.0508
Zero-point vibrational energy (Hartree): 0.18229
Internal energy at 0 K (Hartree): -461.355365
Internal energy at 298.15 K (Hartree): -461.345888
Enthalpy at 298.15 K (Hartree): -461.344944
Free energy at 298.15 K (Hartree): -461.389393
Heat capacity at 298.15 K (cal/mol K): 35.991
Atomization energy at 0 K (kcal/mol): -1931.2969994801
Atomization energy at 298.15 K (kcal/mol): -1944.013469365
Atomization enthalpy at 298.15 K (kcal/mol): -1955.868369393
Atomization free energy at 298.15 K (kcal/mol): -1789.511968439