Molecule SMILES: CC1C2C(=O)OC12C#C
Rotational constants A, B, C (GHz): 2.61155, 1.45226, 1.09993
Dipole moment mu (Debye): 4.133
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1101.1922
Zero-point vibrational energy (Hartree): 0.110327
Internal energy at 0 K (Hartree): -420.591295
Internal energy at 298.15 K (Hartree): -420.58307
Enthalpy at 298.15 K (Hartree): -420.582126
Free energy at 298.15 K (Hartree): -420.624069
Heat capacity at 298.15 K (cal/mol K): 30.837
Atomization energy at 0 K (kcal/mol): -1589.5399103551
Atomization energy at 298.15 K (kcal/mol): -1597.7113325531
Atomization enthalpy at 298.15 K (kcal/mol): -1606.0082565511
Atomization free energy at 298.15 K (kcal/mol): -1487.3368920161