Molecule SMILES: CC1C2OC1C2C#C
Rotational constants A, B, C (GHz): 4.24683, 1.57591, 1.32104
Dipole moment mu (Debye): 1.4651
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 946.2796
Zero-point vibrational energy (Hartree): 0.128989
Internal energy at 0 K (Hartree): -346.499126
Internal energy at 298.15 K (Hartree): -346.491791
Enthalpy at 298.15 K (Hartree): -346.490847
Free energy at 298.15 K (Hartree): -346.530401
Heat capacity at 298.15 K (cal/mol K): 28.48
Atomization energy at 0 K (kcal/mol): -1571.884317131
Atomization energy at 298.15 K (kcal/mol): -1581.502775083
Atomization enthalpy at 298.15 K (kcal/mol): -1590.393322595
Atomization free energy at 298.15 K (kcal/mol): -1464.752843106