Molecule SMILES: O=CC1=CNCC2NC12
Rotational constants A, B, C (GHz): 3.16325, 1.3586, 1.02893
Dipole moment mu (Debye): 5.7271
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1136.0068
Zero-point vibrational energy (Hartree): 0.138703
Internal energy at 0 K (Hartree): -418.011219
Internal energy at 298.15 K (Hartree): -418.003515
Enthalpy at 298.15 K (Hartree): -418.002571
Free energy at 298.15 K (Hartree): -418.043565
Heat capacity at 298.15 K (cal/mol K): 29.326
Atomization energy at 0 K (kcal/mol): -1691.828269918
Atomization energy at 298.15 K (kcal/mol): -1702.103102284
Atomization enthalpy at 298.15 K (kcal/mol): -1711.586018292
Atomization free energy at 298.15 K (kcal/mol): -1575.625525789