Molecule SMILES: CC1C(OC1=O)C#C
Rotational constants A, B, C (GHz): 3.58019, 1.56047, 1.21217
Dipole moment mu (Debye): 3.9656
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 974.4126
Zero-point vibrational energy (Hartree): 0.105416
Internal energy at 0 K (Hartree): -382.532819
Internal energy at 298.15 K (Hartree): -382.525034
Enthalpy at 298.15 K (Hartree): -382.524089
Free energy at 298.15 K (Hartree): -382.56514
Heat capacity at 298.15 K (cal/mol K): 27.994
Atomization energy at 0 K (kcal/mol): -1456.6937450191
Atomization energy at 298.15 K (kcal/mol): -1464.252090924
Atomization enthalpy at 298.15 K (kcal/mol): -1471.956018917
Atomization free energy at 298.15 K (kcal/mol): -1363.333583508