Molecule SMILES: CC1OCC=C1C#C
Rotational constants A, B, C (GHz): 3.54596, 1.744, 1.2416
Dipole moment mu (Debye): 1.1194
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 963.6335
Zero-point vibrational energy (Hartree): 0.129226
Internal energy at 0 K (Hartree): -346.582865
Internal energy at 298.15 K (Hartree): -346.57494
Enthalpy at 298.15 K (Hartree): -346.573995
Free energy at 298.15 K (Hartree): -346.615228
Heat capacity at 298.15 K (cal/mol K): 29.251
Atomization energy at 0 K (kcal/mol): -1624.4312932821
Atomization energy at 298.15 K (kcal/mol): -1633.679520924
Atomization enthalpy at 298.15 K (kcal/mol): -1642.569440927
Atomization free energy at 298.15 K (kcal/mol): -1517.982549049