Molecule SMILES: O=CN1C=NC2CC1C2
Rotational constants A, B, C (GHz): 3.73693, 1.37146, 1.18515
Dipole moment mu (Debye): 4.0504
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1046.6238
Zero-point vibrational energy (Hartree): 0.139192
Internal energy at 0 K (Hartree): -418.026617
Internal energy at 298.15 K (Hartree): -418.019736
Enthalpy at 298.15 K (Hartree): -418.018792
Free energy at 298.15 K (Hartree): -418.05796
Heat capacity at 298.15 K (cal/mol K): 27.274
Atomization energy at 0 K (kcal/mol): -1701.4906535
Atomization energy at 298.15 K (kcal/mol): -1712.2819257731
Atomization enthalpy at 298.15 K (kcal/mol): -1721.764841781
Atomization free energy at 298.15 K (kcal/mol): -1584.658517844