Molecule SMILES: COCC1(CC1O)C=O
Rotational constants A, B, C (GHz): 2.08361, 1.19724, 0.87045
Dipole moment mu (Debye): 2.9954
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1376.0948
Zero-point vibrational energy (Hartree): 0.155573
Internal energy at 0 K (Hartree): -460.140246
Internal energy at 298.15 K (Hartree): -460.129945
Enthalpy at 298.15 K (Hartree): -460.129001
Free energy at 298.15 K (Hartree): -460.176357
Heat capacity at 298.15 K (cal/mol K): 35.731
Atomization energy at 0 K (kcal/mol): -1796.6505108231
Atomization energy at 298.15 K (kcal/mol): -1807.0728078041
Atomization enthalpy at 298.15 K (kcal/mol): -1817.7417158221
Atomization free energy at 298.15 K (kcal/mol): -1669.543542801