Molecule SMILES: CC12C3NC11CCN2C31
Rotational constants A, B, C (GHz): 2.57111, 2.09068, 1.76633
Dipole moment mu (Debye): 1.1377
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 890.8293
Zero-point vibrational energy (Hartree): 0.161228
Internal energy at 0 K (Hartree): -381.945245
Internal energy at 298.15 K (Hartree): -381.938269
Enthalpy at 298.15 K (Hartree): -381.937325
Free energy at 298.15 K (Hartree): -381.976075
Heat capacity at 298.15 K (cal/mol K): 29.106
Atomization energy at 0 K (kcal/mol): -1786.762224001
Atomization energy at 298.15 K (kcal/mol): -1799.2716159161
Atomization enthalpy at 298.15 K (kcal/mol): -1809.940523934
Atomization free energy at 298.15 K (kcal/mol): -1656.493238128