Molecule SMILES: OC12CC1OC2C#C
Rotational constants A, B, C (GHz): 3.44813, 1.79962, 1.51403
Dipole moment mu (Debye): 2.3
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 854.1154
Zero-point vibrational energy (Hartree): 0.104888
Internal energy at 0 K (Hartree): -382.446192
Internal energy at 298.15 K (Hartree): -382.438827
Enthalpy at 298.15 K (Hartree): -382.437883
Free energy at 298.15 K (Hartree): -382.47756
Heat capacity at 298.15 K (cal/mol K): 28.116
Atomization energy at 0 K (kcal/mol): -1402.334522876
Atomization energy at 298.15 K (kcal/mol): -1410.1564225611
Atomization enthalpy at 298.15 K (kcal/mol): -1417.860978063
Atomization free energy at 298.15 K (kcal/mol): -1308.376345288