Molecule SMILES: CC(C#C)C1=COC=C1
Rotational constants A, B, C (GHz): 3.255, 1.1717, 0.9168
Dipole moment mu (Debye): 0.9347
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1254.1407
Zero-point vibrational energy (Hartree): 0.135246
Internal energy at 0 K (Hartree): -384.683723
Internal energy at 298.15 K (Hartree): -384.675177
Enthalpy at 298.15 K (Hartree): -384.674233
Free energy at 298.15 K (Hartree): -384.717393
Heat capacity at 298.15 K (cal/mol K): 31.991
Atomization energy at 0 K (kcal/mol): -1783.8725450561
Atomization energy at 298.15 K (kcal/mol): -1793.6202698621
Atomization enthalpy at 298.15 K (kcal/mol): -1803.10318587
Atomization free energy at 298.15 K (kcal/mol): -1669.1168366811