Molecule SMILES: CN(C)c1ncno1
Rotational constants A, B, C (GHz): 4.77636, 1.69096, 1.27005
Dipole moment mu (Debye): 3.4634
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 925.4039
Zero-point vibrational energy (Hartree): 0.11949
Internal energy at 0 K (Hartree): -395.981323
Internal energy at 298.15 K (Hartree): -395.97345
Enthalpy at 298.15 K (Hartree): -395.972505
Free energy at 298.15 K (Hartree): -396.014182
Heat capacity at 298.15 K (cal/mol K): 26.823
Atomization energy at 0 K (kcal/mol): -1428.312140458
Atomization energy at 298.15 K (kcal/mol): -1436.702563297
Atomization enthalpy at 298.15 K (kcal/mol): -1444.999487295
Atomization free energy at 298.15 K (kcal/mol): -1327.935800818