Molecule SMILES: N=C1ON=C(O1)C#C
Rotational constants A, B, C (GHz): 7.1345, 1.43748, 1.19642
Dipole moment mu (Debye): 2.4823
Isotropic polarizability alpha (Bohr^3): 59.63
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 899.475
Zero-point vibrational energy (Hartree): 0.059464
Internal energy at 0 K (Hartree): -413.403604
Internal energy at 298.15 K (Hartree): -413.397192
Enthalpy at 298.15 K (Hartree): -413.396248
Free energy at 298.15 K (Hartree): -413.434307
Heat capacity at 298.15 K (cal/mol K): 23.325
Atomization energy at 0 K (kcal/mol): -1078.74444681
Atomization energy at 298.15 K (kcal/mol): -1083.608896578
Atomization enthalpy at 298.15 K (kcal/mol): -1088.94146806
Atomization free energy at 298.15 K (kcal/mol): -1010.494685443