Molecule SMILES: CN=c1ncocn1
Rotational constants A, B, C (GHz): 5.48666, 1.65325, 1.28043
Dipole moment mu (Debye): 3.3437
Isotropic polarizability alpha (Bohr^3): 65.77
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 893.8139
Zero-point vibrational energy (Hartree): 0.096568
Internal energy at 0 K (Hartree): -394.797835
Internal energy at 298.15 K (Hartree): -394.790996
Enthalpy at 298.15 K (Hartree): -394.790052
Free energy at 298.15 K (Hartree): -394.829466
Heat capacity at 298.15 K (cal/mol K): 24.161
Atomization energy at 0 K (kcal/mol): -1313.51438898
Atomization energy at 298.15 K (kcal/mol): -1320.776550637
Atomization enthalpy at 298.15 K (kcal/mol): -1327.888110134
Atomization free energy at 298.15 K (kcal/mol): -1225.73843006