Molecule SMILES: C1N=CN2C3C4OC3C124
Rotational constants A, B, C (GHz): 4.2298, 1.70378, 1.46922
Dipole moment mu (Debye): 1.5373
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 864.5987
Zero-point vibrational energy (Hartree): 0.113957
Internal energy at 0 K (Hartree): -416.673248
Internal energy at 298.15 K (Hartree): -416.667339
Enthalpy at 298.15 K (Hartree): -416.666395
Free energy at 298.15 K (Hartree): -416.703311
Heat capacity at 298.15 K (cal/mol K): 24.532
Atomization energy at 0 K (kcal/mol): -1480.091045593
Atomization energy at 298.15 K (kcal/mol): -1489.7151511261
Atomization enthalpy at 298.15 K (kcal/mol): -1498.012075124
Atomization free energy at 298.15 K (kcal/mol): -1375.826660189