Molecule SMILES: O=C1COC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.67514, 1.05253, 0.90223
Dipole moment mu (Debye): 3.0924
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1226.328
Zero-point vibrational energy (Hartree): 0.111379
Internal energy at 0 K (Hartree): -420.602046
Internal energy at 298.15 K (Hartree): -420.594065
Enthalpy at 298.15 K (Hartree): -420.593121
Free energy at 298.15 K (Hartree): -420.634898
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -1596.286259614
Atomization energy at 298.15 K (kcal/mol): -1604.610794008
Atomization enthalpy at 298.15 K (kcal/mol): -1612.907718006
Atomization free energy at 298.15 K (kcal/mol): -1494.1321869771