Molecule SMILES: O=CC12CC3C1N3C=N2
Rotational constants A, B, C (GHz): 3.48828, 1.63108, 1.41181
Dipole moment mu (Debye): 1.936
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 910.2036
Zero-point vibrational energy (Hartree): 0.113218
Internal energy at 0 K (Hartree): -416.767001
Internal energy at 298.15 K (Hartree): -416.760157
Enthalpy at 298.15 K (Hartree): -416.759213
Free energy at 298.15 K (Hartree): -416.799037
Heat capacity at 298.15 K (cal/mol K): 26.191
Atomization energy at 0 K (kcal/mol): -1538.9218968701
Atomization energy at 298.15 K (kcal/mol): -1547.9592814881
Atomization enthalpy at 298.15 K (kcal/mol): -1556.256205486
Atomization free energy at 298.15 K (kcal/mol): -1435.8955867231