Molecule SMILES: OC1(COC1C#C)C=O
Rotational constants A, B, C (GHz): 2.79179, 1.28625, 1.08258
Dipole moment mu (Debye): 0.4
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1118.5919
Zero-point vibrational energy (Hartree): 0.109327
Internal energy at 0 K (Hartree): -457.705107
Internal energy at 298.15 K (Hartree): -457.696416
Enthalpy at 298.15 K (Hartree): -457.695472
Free energy at 298.15 K (Hartree): -457.738813
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1524.2821119001
Atomization energy at 298.15 K (kcal/mol): -1532.160487395
Atomization enthalpy at 298.15 K (kcal/mol): -1540.457411393
Atomization free energy at 298.15 K (kcal/mol): -1422.407908277