Molecule SMILES: O=C1OC2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.77863, 1.69661, 1.2572
Dipole moment mu (Debye): 4.258
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 981.846
Zero-point vibrational energy (Hartree): 0.112941
Internal energy at 0 K (Hartree): -420.606676
Internal energy at 298.15 K (Hartree): -420.599536
Enthalpy at 298.15 K (Hartree): -420.598591
Free energy at 298.15 K (Hartree): -420.63816
Heat capacity at 298.15 K (cal/mol K): 28.253
Atomization energy at 0 K (kcal/mol): -1599.191626284
Atomization energy at 298.15 K (kcal/mol): -1608.043895747
Atomization enthalpy at 298.15 K (kcal/mol): -1616.340192236
Atomization free energy at 298.15 K (kcal/mol): -1496.179121335