Molecule SMILES: C1NC1C12NC3C1NC23
Rotational constants A, B, C (GHz): 3.77614, 1.34181, 1.21639
Dipole moment mu (Debye): 0.8623
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1063.4031
Zero-point vibrational energy (Hartree): 0.150025
Internal energy at 0 K (Hartree): -397.976567
Internal energy at 298.15 K (Hartree): -397.969458
Enthalpy at 298.15 K (Hartree): -397.968514
Free energy at 298.15 K (Hartree): -398.008395
Heat capacity at 298.15 K (cal/mol K): 28.263
Atomization energy at 0 K (kcal/mol): -1657.812889555
Atomization energy at 298.15 K (kcal/mol): -1669.34964252
Atomization enthalpy at 298.15 K (kcal/mol): -1679.425554533
Atomization free energy at 298.15 K (kcal/mol): -1534.547531631