Molecule SMILES: O=CC1N=CNC1C#C
Rotational constants A, B, C (GHz): 2.12925, 1.73487, 1.0906
Dipole moment mu (Debye): 4.2399
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1075.917
Zero-point vibrational energy (Hartree): 0.111913
Internal energy at 0 K (Hartree): -416.780268
Internal energy at 298.15 K (Hartree): -416.771888
Enthalpy at 298.15 K (Hartree): -416.770944
Free energy at 298.15 K (Hartree): -416.814214
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1547.247058773
Atomization energy at 298.15 K (kcal/mol): -1555.320589567
Atomization enthalpy at 298.15 K (kcal/mol): -1563.617513565
Atomization free energy at 298.15 K (kcal/mol): -1445.419290816