Molecule SMILES: COCC(CO)C1CO1
Rotational constants A, B, C (GHz): 2.58685, 0.92219, 0.72317
Dipole moment mu (Debye): 4.0189
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1591.4035
Zero-point vibrational energy (Hartree): 0.180451
Internal energy at 0 K (Hartree): -461.318478
Internal energy at 298.15 K (Hartree): -461.308181
Enthalpy at 298.15 K (Hartree): -461.307237
Free energy at 298.15 K (Hartree): -461.354666
Heat capacity at 298.15 K (cal/mol K): 36.275
Atomization energy at 0 K (kcal/mol): -1908.1500749971
Atomization energy at 298.15 K (kcal/mol): -1920.3519875021
Atomization enthalpy at 298.15 K (kcal/mol): -1932.20688753
Atomization free energy at 298.15 K (kcal/mol): -1767.720463396