Molecule SMILES: CN(C)c1c(cno1)N
Rotational constants A, B, C (GHz): 2.50916, 1.56471, 0.98838
Dipole moment mu (Debye): 3.3458
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1183.8986
Zero-point vibrational energy (Hartree): 0.147833
Internal energy at 0 K (Hartree): -435.242338
Internal energy at 298.15 K (Hartree): -435.233056
Enthalpy at 298.15 K (Hartree): -435.232112
Free energy at 298.15 K (Hartree): -435.276475
Heat capacity at 298.15 K (cal/mol K): 33.437
Atomization energy at 0 K (kcal/mol): -1687.910731231
Atomization energy at 298.15 K (kcal/mol): -1698.08327963
Atomization enthalpy at 298.15 K (kcal/mol): -1708.159191643
Atomization free energy at 298.15 K (kcal/mol): -1565.838267916