Molecule SMILES: COCC1CC1(O)C=O
Rotational constants A, B, C (GHz): 3.54114, 0.8167, 0.74105
Dipole moment mu (Debye): 2.9761
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1567.628
Zero-point vibrational energy (Hartree): 0.155532
Internal energy at 0 K (Hartree): -460.140554
Internal energy at 298.15 K (Hartree): -460.13038
Enthalpy at 298.15 K (Hartree): -460.129435
Free energy at 298.15 K (Hartree): -460.176413
Heat capacity at 298.15 K (cal/mol K): 35.703
Atomization energy at 0 K (kcal/mol): -1796.8437835951
Atomization energy at 298.15 K (kcal/mol): -1807.345774219
Atomization enthalpy at 298.15 K (kcal/mol): -1818.014054728
Atomization free energy at 298.15 K (kcal/mol): -1669.5786833051