Molecule SMILES: O=C1ON=NC=C1C#C
Rotational constants A, B, C (GHz): 3.21967, 1.5125, 1.02907
Dipole moment mu (Debye): 4.3477
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.1246
HOMO-LUMO gap (Hartree): 0.1586
Electronic spatial extent r2 (Bohr^2): 1028.4115
Zero-point vibrational energy (Hartree): 0.063651
Internal energy at 0 K (Hartree): -451.48546
Internal energy at 298.15 K (Hartree): -451.478049
Enthalpy at 298.15 K (Hartree): -451.477104
Free energy at 298.15 K (Hartree): -451.51765
Heat capacity at 298.15 K (cal/mol K): 26.859
Atomization energy at 0 K (kcal/mol): -1226.261772566
Atomization energy at 298.15 K (kcal/mol): -1231.388521096
Atomization enthalpy at 298.15 K (kcal/mol): -1237.312833565
Atomization free energy at 298.15 K (kcal/mol): -1149.8179986771