Molecule SMILES: COCCC1OC1C=O
Rotational constants A, B, C (GHz): 4.4103, 0.61275, 0.56766
Dipole moment mu (Debye): 3.1245
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1930.6276
Zero-point vibrational energy (Hartree): 0.155801
Internal energy at 0 K (Hartree): -460.133116
Internal energy at 298.15 K (Hartree): -460.123026
Enthalpy at 298.15 K (Hartree): -460.122082
Free energy at 298.15 K (Hartree): -460.169871
Heat capacity at 298.15 K (cal/mol K): 34.315
Atomization energy at 0 K (kcal/mol): -1792.176371653
Atomization energy at 298.15 K (kcal/mol): -1802.7310730331
Atomization enthalpy at 298.15 K (kcal/mol): -1813.399981051
Atomization free energy at 298.15 K (kcal/mol): -1665.473519427