Molecule SMILES: CN1C2C3C1C2N3C
Rotational constants A, B, C (GHz): 6.10074, 1.53605, 1.49699
Dipole moment mu (Debye): 1.1796
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 915.2058
Zero-point vibrational energy (Hartree): 0.153284
Internal energy at 0 K (Hartree): -343.852077
Internal energy at 298.15 K (Hartree): -343.844981
Enthalpy at 298.15 K (Hartree): -343.844037
Free energy at 298.15 K (Hartree): -343.882847
Heat capacity at 298.15 K (cal/mol K): 28.073
Atomization energy at 0 K (kcal/mol): -1632.146516437
Atomization energy at 298.15 K (kcal/mol): -1643.6914270191
Atomization enthalpy at 298.15 K (kcal/mol): -1653.767966541
Atomization free energy at 298.15 K (kcal/mol): -1510.966998429