Molecule SMILES: CCN(C)c1ncno1
Rotational constants A, B, C (GHz): 3.12572, 1.27477, 0.98291
Dipole moment mu (Debye): 3.5186
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1219.2636
Zero-point vibrational energy (Hartree): 0.148009
Internal energy at 0 K (Hartree): -435.272126
Internal energy at 298.15 K (Hartree): -435.263033
Enthalpy at 298.15 K (Hartree): -435.262089
Free energy at 298.15 K (Hartree): -435.307064
Heat capacity at 298.15 K (cal/mol K): 31.684
Atomization energy at 0 K (kcal/mol): -1706.602969323
Atomization energy at 298.15 K (kcal/mol): -1716.894116923
Atomization enthalpy at 298.15 K (kcal/mol): -1726.970028936
Atomization free energy at 298.15 K (kcal/mol): -1585.033140717