Molecule SMILES: O=C1OC2CC2C1C#C
Rotational constants A, B, C (GHz): 2.4692, 1.768, 1.17852
Dipole moment mu (Debye): 4.089
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1016.6742
Zero-point vibrational energy (Hartree): 0.112202
Internal energy at 0 K (Hartree): -420.613472
Internal energy at 298.15 K (Hartree): -420.605933
Enthalpy at 298.15 K (Hartree): -420.604989
Free energy at 298.15 K (Hartree): -420.645762
Heat capacity at 298.15 K (cal/mol K): 28.865
Atomization energy at 0 K (kcal/mol): -1603.4561774481
Atomization energy at 298.15 K (kcal/mol): -1612.05807082
Atomization enthalpy at 298.15 K (kcal/mol): -1620.354994818
Atomization free energy at 298.15 K (kcal/mol): -1500.949444753