Molecule SMILES: CC1OCC(=C1)C#C
Rotational constants A, B, C (GHz): 5.40736, 1.27956, 1.10122
Dipole moment mu (Debye): 1.1536
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1072.2614
Zero-point vibrational energy (Hartree): 0.129203
Internal energy at 0 K (Hartree): -346.582582
Internal energy at 298.15 K (Hartree): -346.574628
Enthalpy at 298.15 K (Hartree): -346.573684
Free energy at 298.15 K (Hartree): -346.615016
Heat capacity at 298.15 K (cal/mol K): 29.287
Atomization energy at 0 K (kcal/mol): -1624.253708235
Atomization energy at 298.15 K (kcal/mol): -1633.483738116
Atomization enthalpy at 298.15 K (kcal/mol): -1642.374285628
Atomization free energy at 298.15 K (kcal/mol): -1517.849517141