Molecule SMILES: CC1OC(C)C(=C1)C#C
Rotational constants A, B, C (GHz): 2.85699, 1.2165, 0.94446
Dipole moment mu (Debye): 1.0068
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1285.5452
Zero-point vibrational energy (Hartree): 0.157002
Internal energy at 0 K (Hartree): -385.878034
Internal energy at 298.15 K (Hartree): -385.868672
Enthalpy at 298.15 K (Hartree): -385.867728
Free energy at 298.15 K (Hartree): -385.912189
Heat capacity at 298.15 K (cal/mol K): 35.019
Atomization energy at 0 K (kcal/mol): -1905.4618264411
Atomization energy at 298.15 K (kcal/mol): -1916.474609391
Atomization enthalpy at 298.15 K (kcal/mol): -1927.143517409
Atomization free energy at 298.15 K (kcal/mol): -1777.639498159