Molecule SMILES: ON=C1CC=CC1C#C
Rotational constants A, B, C (GHz): 2.24849, 1.49446, 0.97239
Dipole moment mu (Debye): 0.9558
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1186.126
Zero-point vibrational energy (Hartree): 0.122792
Internal energy at 0 K (Hartree): -400.680712
Internal energy at 298.15 K (Hartree): -400.672225
Enthalpy at 298.15 K (Hartree): -400.67128
Free energy at 298.15 K (Hartree): -400.714193
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1633.3789441131
Atomization energy at 298.15 K (kcal/mol): -1642.274511697
Atomization enthalpy at 298.15 K (kcal/mol): -1651.163804191
Atomization free energy at 298.15 K (kcal/mol): -1524.8820105041