Molecule SMILES: O=C1C2CN2CC2NC12
Rotational constants A, B, C (GHz): 2.34833, 2.02118, 1.3781
Dipole moment mu (Debye): 3.4749
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 953.6899
Zero-point vibrational energy (Hartree): 0.138732
Internal energy at 0 K (Hartree): -417.974681
Internal energy at 298.15 K (Hartree): -417.967721
Enthalpy at 298.15 K (Hartree): -417.966777
Free energy at 298.15 K (Hartree): -418.005881
Heat capacity at 298.15 K (cal/mol K): 27.957
Atomization energy at 0 K (kcal/mol): -1668.900346076
Atomization energy at 298.15 K (kcal/mol): -1679.642045138
Atomization enthalpy at 298.15 K (kcal/mol): -1689.124961146
Atomization free energy at 298.15 K (kcal/mol): -1551.978476633