Molecule SMILES: CC1OC(C=C1C)C#C
Rotational constants A, B, C (GHz): 2.97446, 1.17305, 0.93677
Dipole moment mu (Debye): 1.9742
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1301.7006
Zero-point vibrational energy (Hartree): 0.156868
Internal energy at 0 K (Hartree): -385.867489
Internal energy at 298.15 K (Hartree): -385.858065
Enthalpy at 298.15 K (Hartree): -385.857121
Free energy at 298.15 K (Hartree): -385.901761
Heat capacity at 298.15 K (cal/mol K): 35.039
Atomization energy at 0 K (kcal/mol): -1898.844744036
Atomization energy at 298.15 K (kcal/mol): -1909.818621428
Atomization enthalpy at 298.15 K (kcal/mol): -1920.487529446
Atomization free energy at 298.15 K (kcal/mol): -1771.095834307