Molecule SMILES: C1NC11C2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.84611, 1.68476, 1.55008
Dipole moment mu (Debye): 1.9246
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 892.3542
Zero-point vibrational energy (Hartree): 0.138769
Internal energy at 0 K (Hartree): -380.774206
Internal energy at 298.15 K (Hartree): -380.768076
Enthalpy at 298.15 K (Hartree): -380.767131
Free energy at 298.15 K (Hartree): -380.804441
Heat capacity at 298.15 K (cal/mol K): 26.132
Atomization energy at 0 K (kcal/mol): -1679.776332064
Atomization energy at 298.15 K (kcal/mol): -1691.0394911051
Atomization enthalpy at 298.15 K (kcal/mol): -1700.521779604
Atomization free energy at 298.15 K (kcal/mol): -1562.504940108