Molecule SMILES: CC1=CCOC1C#C
Rotational constants A, B, C (GHz): 2.82414, 2.05756, 1.34012
Dipole moment mu (Debye): 1.9053
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 932.3835
Zero-point vibrational energy (Hartree): 0.129
Internal energy at 0 K (Hartree): -346.573196
Internal energy at 298.15 K (Hartree): -346.565173
Enthalpy at 298.15 K (Hartree): -346.564229
Free energy at 298.15 K (Hartree): -346.605751
Heat capacity at 298.15 K (cal/mol K): 29.305
Atomization energy at 0 K (kcal/mol): -1618.363908761
Atomization energy at 298.15 K (kcal/mol): -1627.5506405211
Atomization enthalpy at 298.15 K (kcal/mol): -1636.441188033
Atomization free energy at 298.15 K (kcal/mol): -1512.035646256