Molecule SMILES: CC1N=COC1C#C
Rotational constants A, B, C (GHz): 3.3121, 2.01334, 1.40637
Dipole moment mu (Debye): 1.3694
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 872.563
Zero-point vibrational energy (Hartree): 0.118412
Internal energy at 0 K (Hartree): -362.640482
Internal energy at 298.15 K (Hartree): -362.632871
Enthalpy at 298.15 K (Hartree): -362.631927
Free energy at 298.15 K (Hartree): -362.673167
Heat capacity at 298.15 K (cal/mol K): 27.789
Atomization energy at 0 K (kcal/mol): -1511.982307991
Atomization energy at 298.15 K (kcal/mol): -1520.5383932061
Atomization enthalpy at 298.15 K (kcal/mol): -1528.835944713
Atomization free energy at 298.15 K (kcal/mol): -1412.112995623