Molecule SMILES: OC1=CC(=N)N=CO1
Rotational constants A, B, C (GHz): 4.27657, 1.90185, 1.31642
Dipole moment mu (Debye): 4.7563
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 839.4499
Zero-point vibrational energy (Hartree): 0.085416
Internal energy at 0 K (Hartree): -414.689462
Internal energy at 298.15 K (Hartree): -414.683046
Enthalpy at 298.15 K (Hartree): -414.682101
Free energy at 298.15 K (Hartree): -414.720075
Heat capacity at 298.15 K (cal/mol K): 24.013
Atomization energy at 0 K (kcal/mol): -1257.780294618
Atomization energy at 298.15 K (kcal/mol): -1264.419339838
Atomization enthalpy at 298.15 K (kcal/mol): -1270.937275821
Atomization free energy at 298.15 K (kcal/mol): -1176.103095669