Molecule SMILES: C1C=C2CN=C3NC1C23
Rotational constants A, B, C (GHz): 2.98159, 2.20415, 1.57495
Dipole moment mu (Debye): 2.5511
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 857.143
Zero-point vibrational energy (Hartree): 0.13984
Internal energy at 0 K (Hartree): -380.817
Internal energy at 298.15 K (Hartree): -380.810818
Enthalpy at 298.15 K (Hartree): -380.809874
Free energy at 298.15 K (Hartree): -380.847098
Heat capacity at 298.15 K (cal/mol K): 26.258
Atomization energy at 0 K (kcal/mol): -1706.62995221
Atomization energy at 298.15 K (kcal/mol): -1717.860480783
Atomization enthalpy at 298.15 K (kcal/mol): -1727.343396791
Atomization free energy at 298.15 K (kcal/mol): -1589.2725915211