Molecule SMILES: CC12CN3C1C1NC1C23
Rotational constants A, B, C (GHz): 2.8758, 1.96688, 1.54639
Dipole moment mu (Debye): 1.1456
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 922.324
Zero-point vibrational energy (Hartree): 0.161752
Internal energy at 0 K (Hartree): -381.971321
Internal energy at 298.15 K (Hartree): -381.96445
Enthalpy at 298.15 K (Hartree): -381.963506
Free energy at 298.15 K (Hartree): -382.002113
Heat capacity at 298.15 K (cal/mol K): 28.887
Atomization energy at 0 K (kcal/mol): -1803.125148685
Atomization energy at 298.15 K (kcal/mol): -1815.7004290451
Atomization enthalpy at 298.15 K (kcal/mol): -1826.369337063
Atomization free energy at 298.15 K (kcal/mol): -1672.8323174701