Molecule SMILES: CCNc1cnoc1
Rotational constants A, B, C (GHz): 7.34144, 1.07057, 0.94714
Dipole moment mu (Debye): 4.2172
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1196.7438
Zero-point vibrational energy (Hartree): 0.131324
Internal energy at 0 K (Hartree): -379.904864
Internal energy at 298.15 K (Hartree): -379.897211
Enthalpy at 298.15 K (Hartree): -379.896266
Free energy at 298.15 K (Hartree): -379.937382
Heat capacity at 298.15 K (cal/mol K): 27.682
Atomization energy at 0 K (kcal/mol): -1528.937601171
Atomization energy at 298.15 K (kcal/mol): -1538.3552562431
Atomization enthalpy at 298.15 K (kcal/mol): -1547.245176246
Atomization free energy at 298.15 K (kcal/mol): -1421.969906995