Molecule SMILES: CCNc1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 2.71625, 1.27566, 0.9996
Dipole moment mu (Debye): 3.5267
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1208.296
Zero-point vibrational energy (Hartree): 0.137055
Internal energy at 0 K (Hartree): -451.314283
Internal energy at 298.15 K (Hartree): -451.30545
Enthalpy at 298.15 K (Hartree): -451.304506
Free energy at 298.15 K (Hartree): -451.348806
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1584.452694892
Atomization energy at 298.15 K (kcal/mol): -1594.017814579
Atomization enthalpy at 298.15 K (kcal/mol): -1603.500730587
Atomization free energy at 298.15 K (kcal/mol): -1468.999824018