Molecule SMILES: OC1CN=COC1C#C
Rotational constants A, B, C (GHz): 2.12064, 1.76514, 1.28884
Dipole moment mu (Debye): 1.4203
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1018.7251
Zero-point vibrational energy (Hartree): 0.123825
Internal energy at 0 K (Hartree): -437.848892
Internal energy at 298.15 K (Hartree): -437.8405
Enthalpy at 298.15 K (Hartree): -437.839555
Free energy at 298.15 K (Hartree): -437.881833
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -1602.23755497
Atomization energy at 298.15 K (kcal/mol): -1611.1921084
Atomization enthalpy at 298.15 K (kcal/mol): -1620.081400894
Atomization free energy at 298.15 K (kcal/mol): -1493.145742829