Molecule SMILES: COCCC1C(O)C1O
Rotational constants A, B, C (GHz): 3.03851, 1.00352, 0.88403
Dipole moment mu (Debye): 3.8239
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1398.7533
Zero-point vibrational energy (Hartree): 0.181526
Internal energy at 0 K (Hartree): -461.329515
Internal energy at 298.15 K (Hartree): -461.319751
Enthalpy at 298.15 K (Hartree): -461.318807
Free energy at 298.15 K (Hartree): -461.364542
Heat capacity at 298.15 K (cal/mol K): 36.051
Atomization energy at 0 K (kcal/mol): -1915.0758918301
Atomization energy at 298.15 K (kcal/mol): -1927.6122666321
Atomization enthalpy at 298.15 K (kcal/mol): -1939.46716666
Atomization free energy at 298.15 K (kcal/mol): -1773.91774228