Molecule SMILES: O=CC12OCC1C2C#C
Rotational constants A, B, C (GHz): 2.72558, 1.39214, 1.11883
Dipole moment mu (Debye): 2.4908
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1089.8231
Zero-point vibrational energy (Hartree): 0.109992
Internal energy at 0 K (Hartree): -420.552077
Internal energy at 298.15 K (Hartree): -420.543857
Enthalpy at 298.15 K (Hartree): -420.542913
Free energy at 298.15 K (Hartree): -420.585049
Heat capacity at 298.15 K (cal/mol K): 30.257
Atomization energy at 0 K (kcal/mol): -1564.9302623931
Atomization energy at 298.15 K (kcal/mol): -1573.104822136
Atomization enthalpy at 298.15 K (kcal/mol): -1581.401746134
Atomization free energy at 298.15 K (kcal/mol): -1462.8514908361