Molecule SMILES: O=C1C2COC1C2C#C
Rotational constants A, B, C (GHz): 2.84843, 1.53557, 1.25464
Dipole moment mu (Debye): 2.431
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1005.0296
Zero-point vibrational energy (Hartree): 0.111927
Internal energy at 0 K (Hartree): -420.569039
Internal energy at 298.15 K (Hartree): -420.561582
Enthalpy at 298.15 K (Hartree): -420.560638
Free energy at 298.15 K (Hartree): -420.600981
Heat capacity at 298.15 K (cal/mol K): 28.738
Atomization energy at 0 K (kcal/mol): -1575.574070051
Atomization energy at 298.15 K (kcal/mol): -1584.2274191611
Atomization enthalpy at 298.15 K (kcal/mol): -1592.524343159
Atomization free energy at 298.15 K (kcal/mol): -1472.848964224