Molecule SMILES: O=C1CNC2=NCCC12
Rotational constants A, B, C (GHz): 2.95647, 1.62484, 1.10887
Dipole moment mu (Debye): 1.2065
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1059.8112
Zero-point vibrational energy (Hartree): 0.138846
Internal energy at 0 K (Hartree): -418.046388
Internal energy at 298.15 K (Hartree): -418.039119
Enthalpy at 298.15 K (Hartree): -418.038175
Free energy at 298.15 K (Hartree): -418.078301
Heat capacity at 298.15 K (cal/mol K): 28.194
Atomization energy at 0 K (kcal/mol): -1713.897133939
Atomization energy at 298.15 K (kcal/mol): -1724.44493272
Atomization enthalpy at 298.15 K (kcal/mol): -1733.927848728
Atomization free energy at 298.15 K (kcal/mol): -1597.4226784131