Molecule SMILES: C#CC1OCC=CC=C1
Rotational constants A, B, C (GHz): 3.41965, 1.262, 0.96213
Dipole moment mu (Debye): 1.3751
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1197.4146
Zero-point vibrational energy (Hartree): 0.135594
Internal energy at 0 K (Hartree): -384.646152
Internal energy at 298.15 K (Hartree): -384.638086
Enthalpy at 298.15 K (Hartree): -384.637142
Free energy at 298.15 K (Hartree): -384.67883
Heat capacity at 298.15 K (cal/mol K): 31.138
Atomization energy at 0 K (kcal/mol): -1760.296404417
Atomization energy at 298.15 K (kcal/mol): -1770.345333543
Atomization enthalpy at 298.15 K (kcal/mol): -1779.828249551
Atomization free energy at 298.15 K (kcal/mol): -1644.918207114