Molecule SMILES: CC1(CO)OCC1CO
Rotational constants A, B, C (GHz): 3.19955, 0.98073, 0.91057
Dipole moment mu (Debye): 2.8062
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1366.051
Zero-point vibrational energy (Hartree): 0.18086
Internal energy at 0 K (Hartree): -461.336646
Internal energy at 298.15 K (Hartree): -461.326579
Enthalpy at 298.15 K (Hartree): -461.325635
Free energy at 298.15 K (Hartree): -461.371796
Heat capacity at 298.15 K (cal/mol K): 36.859
Atomization energy at 0 K (kcal/mol): -1919.5506585091
Atomization energy at 298.15 K (kcal/mol): -1931.896898084
Atomization enthalpy at 298.15 K (kcal/mol): -1943.751798112
Atomization free energy at 298.15 K (kcal/mol): -1778.4696925661