Molecule SMILES: OC1C(=N)NC=C1C#C
Rotational constants A, B, C (GHz): 3.46882, 1.26368, 0.95555
Dipole moment mu (Debye): 3.7742
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1165.201
Zero-point vibrational energy (Hartree): 0.11211
Internal energy at 0 K (Hartree): -416.788188
Internal energy at 298.15 K (Hartree): -416.779712
Enthalpy at 298.15 K (Hartree): -416.778768
Free energy at 298.15 K (Hartree): -416.821265
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1552.216930053
Atomization energy at 298.15 K (kcal/mol): -1560.230219983
Atomization enthalpy at 298.15 K (kcal/mol): -1568.527143981
Atomization free energy at 298.15 K (kcal/mol): -1449.843856775