Molecule SMILES: NC1=CNC=C1OC=N
Rotational constants A, B, C (GHz): 3.22184, 1.15358, 0.88227
Dipole moment mu (Debye): 4.017
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1267.6347
Zero-point vibrational energy (Hartree): 0.125181
Internal energy at 0 K (Hartree): -434.082477
Internal energy at 298.15 K (Hartree): -434.073651
Enthalpy at 298.15 K (Hartree): -434.072707
Free energy at 298.15 K (Hartree): -434.117085
Heat capacity at 298.15 K (cal/mol K): 32.039
Atomization energy at 0 K (kcal/mol): -1587.939134896
Atomization energy at 298.15 K (kcal/mol): -1596.620721911
Atomization enthalpy at 298.15 K (kcal/mol): -1605.510641914
Atomization free energy at 298.15 K (kcal/mol): -1479.533190092