Molecule SMILES: NC1=C(OC=N)ON=C1
Rotational constants A, B, C (GHz): 3.31492, 1.18045, 0.88323
Dipole moment mu (Debye): 1.5869
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1230.562
Zero-point vibrational energy (Hartree): 0.100983
Internal energy at 0 K (Hartree): -469.976802
Internal energy at 298.15 K (Hartree): -469.968497
Enthalpy at 298.15 K (Hartree): -469.967553
Free energy at 298.15 K (Hartree): -470.010784
Heat capacity at 298.15 K (cal/mol K): 29.171
Atomization energy at 0 K (kcal/mol): -1385.293888472
Atomization energy at 298.15 K (kcal/mol): -1392.5246746791
Atomization enthalpy at 298.15 K (kcal/mol): -1400.228602672
Atomization free energy at 298.15 K (kcal/mol): -1289.610061134