Molecule SMILES: CC12C3C4CN1CC2N34
Rotational constants A, B, C (GHz): 2.62222, 2.08136, 1.86351
Dipole moment mu (Debye): 0.6925
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 874.8047
Zero-point vibrational energy (Hartree): 0.16181
Internal energy at 0 K (Hartree): -381.998548
Internal energy at 298.15 K (Hartree): -381.991831
Enthalpy at 298.15 K (Hartree): -381.990886
Free energy at 298.15 K (Hartree): -382.029112
Heat capacity at 298.15 K (cal/mol K): 28.358
Atomization energy at 0 K (kcal/mol): -1820.2103362281
Atomization energy at 298.15 K (kcal/mol): -1832.8822529741
Atomization enthalpy at 298.15 K (kcal/mol): -1843.550533483
Atomization free energy at 298.15 K (kcal/mol): -1689.7744329611