Molecule SMILES: O=C1OC2(CC1C2)C#C
Rotational constants A, B, C (GHz): 3.85303, 1.31382, 1.15327
Dipole moment mu (Debye): 4.3606
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1046.4405
Zero-point vibrational energy (Hartree): 0.112753
Internal energy at 0 K (Hartree): -420.606128
Internal energy at 298.15 K (Hartree): -420.599002
Enthalpy at 298.15 K (Hartree): -420.598058
Free energy at 298.15 K (Hartree): -420.637593
Heat capacity at 298.15 K (cal/mol K): 28.279
Atomization energy at 0 K (kcal/mol): -1598.8477513521
Atomization energy at 298.15 K (kcal/mol): -1607.708805941
Atomization enthalpy at 298.15 K (kcal/mol): -1616.005729939
Atomization free energy at 298.15 K (kcal/mol): -1495.823323732