Molecule SMILES: N=C1OC(=CN=C1)C#C
Rotational constants A, B, C (GHz): 3.48577, 1.32335, 0.9592
Dipole moment mu (Debye): 2.8458
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0851
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 1129.5938
Zero-point vibrational energy (Hartree): 0.089225
Internal energy at 0 K (Hartree): -415.591666
Internal energy at 298.15 K (Hartree): -415.58425
Enthalpy at 298.15 K (Hartree): -415.583306
Free energy at 298.15 K (Hartree): -415.623779
Heat capacity at 298.15 K (cal/mol K): 27.8
Atomization energy at 0 K (kcal/mol): -1429.240226269
Atomization energy at 298.15 K (kcal/mol): -1436.141570251
Atomization enthalpy at 298.15 K (kcal/mol): -1443.252502239
Atomization free energy at 298.15 K (kcal/mol): -1339.633196087