Molecule SMILES: CNC(C)C1=NC=NO1
Rotational constants A, B, C (GHz): 3.78678, 0.99062, 0.95676
Dipole moment mu (Debye): 2.3408
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1314.6968
Zero-point vibrational energy (Hartree): 0.147896
Internal energy at 0 K (Hartree): -435.257772
Internal energy at 298.15 K (Hartree): -435.24878
Enthalpy at 298.15 K (Hartree): -435.247835
Free energy at 298.15 K (Hartree): -435.292585
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1697.595705137
Atomization energy at 298.15 K (kcal/mol): -1707.9502311461
Atomization enthalpy at 298.15 K (kcal/mol): -1718.02551565
Atomization free energy at 298.15 K (kcal/mol): -1575.947437906