Molecule SMILES: COC1C2CN2C1=N
Rotational constants A, B, C (GHz): 3.39472, 1.89854, 1.39491
Dipole moment mu (Debye): 3.296
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 903.8174
Zero-point vibrational energy (Hartree): 0.1303
Internal energy at 0 K (Hartree): -379.857087
Internal energy at 298.15 K (Hartree): -379.849482
Enthalpy at 298.15 K (Hartree): -379.848538
Free energy at 298.15 K (Hartree): -379.889421
Heat capacity at 298.15 K (cal/mol K): 27.586
Atomization energy at 0 K (kcal/mol): -1498.957103678
Atomization energy at 298.15 K (kcal/mol): -1508.404879182
Atomization enthalpy at 298.15 K (kcal/mol): -1517.295426694
Atomization free energy at 298.15 K (kcal/mol): -1391.873947846