Molecule SMILES: C#CC1OC2CC1C=C2
Rotational constants A, B, C (GHz): 3.31074, 1.51674, 1.42071
Dipole moment mu (Debye): 1.7167
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 970.7372
Zero-point vibrational energy (Hartree): 0.137139
Internal energy at 0 K (Hartree): -384.647088
Internal energy at 298.15 K (Hartree): -384.640022
Enthalpy at 298.15 K (Hartree): -384.639078
Free energy at 298.15 K (Hartree): -384.678365
Heat capacity at 298.15 K (cal/mol K): 28.958
Atomization energy at 0 K (kcal/mol): -1760.883752841
Atomization energy at 298.15 K (kcal/mol): -1771.560190967
Atomization enthalpy at 298.15 K (kcal/mol): -1781.043106975
Atomization free energy at 298.15 K (kcal/mol): -1644.626415429