Molecule SMILES: CCN1C2C3NC2C13
Rotational constants A, B, C (GHz): 6.29054, 1.39031, 1.38068
Dipole moment mu (Debye): 1.3918
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 966.7197
Zero-point vibrational energy (Hartree): 0.154414
Internal energy at 0 K (Hartree): -343.858819
Internal energy at 298.15 K (Hartree): -343.851859
Enthalpy at 298.15 K (Hartree): -343.850915
Free energy at 298.15 K (Hartree): -343.890003
Heat capacity at 298.15 K (cal/mol K): 27.256
Atomization energy at 0 K (kcal/mol): -1636.377182115
Atomization energy at 298.15 K (kcal/mol): -1648.007433921
Atomization enthalpy at 298.15 K (kcal/mol): -1658.083973443
Atomization free energy at 298.15 K (kcal/mol): -1515.457452833