Molecule SMILES: CCN(C)c1nnon1
Rotational constants A, B, C (GHz): 3.19903, 1.23891, 0.96695
Dipole moment mu (Debye): 4.0924
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1214.5569
Zero-point vibrational energy (Hartree): 0.134977
Internal energy at 0 K (Hartree): -451.268442
Internal energy at 298.15 K (Hartree): -451.259461
Enthalpy at 298.15 K (Hartree): -451.258517
Free energy at 298.15 K (Hartree): -451.303053
Heat capacity at 298.15 K (cal/mol K): 31.215
Atomization energy at 0 K (kcal/mol): -1555.687054823
Atomization energy at 298.15 K (kcal/mol): -1565.159303178
Atomization enthalpy at 298.15 K (kcal/mol): -1574.642219186
Atomization free energy at 298.15 K (kcal/mol): -1440.289404741