Molecule SMILES: CC1=C(OC=N)OC=N1
Rotational constants A, B, C (GHz): 3.28726, 1.17201, 0.89625
Dipole moment mu (Debye): 2.3267
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1247.0243
Zero-point vibrational energy (Hartree): 0.112169
Internal energy at 0 K (Hartree): -453.970354
Internal energy at 298.15 K (Hartree): -453.96192
Enthalpy at 298.15 K (Hartree): -453.960976
Free energy at 298.15 K (Hartree): -454.004876
Heat capacity at 298.15 K (cal/mol K): 29.217
Atomization energy at 0 K (kcal/mol): -1529.851881784
Atomization energy at 298.15 K (kcal/mol): -1537.890899583
Atomization enthalpy at 298.15 K (kcal/mol): -1546.187823581
Atomization free energy at 298.15 K (kcal/mol): -1428.129535339