Molecule SMILES: COCC1(O)CC1CO
Rotational constants A, B, C (GHz): 3.08569, 0.81949, 0.72427
Dipole moment mu (Debye): 3.0521
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1625.8798
Zero-point vibrational energy (Hartree): 0.179664
Internal energy at 0 K (Hartree): -461.322418
Internal energy at 298.15 K (Hartree): -461.311791
Enthalpy at 298.15 K (Hartree): -461.310847
Free energy at 298.15 K (Hartree): -461.358536
Heat capacity at 298.15 K (cal/mol K): 38.023
Atomization energy at 0 K (kcal/mol): -1910.6224604571
Atomization energy at 298.15 K (kcal/mol): -1922.617294992
Atomization enthalpy at 298.15 K (kcal/mol): -1934.47219502
Atomization free energy at 298.15 K (kcal/mol): -1770.148923226