Molecule SMILES: C1OC11CN2C=NC=C12
Rotational constants A, B, C (GHz): 4.51517, 1.31948, 1.10431
Dipole moment mu (Debye): 3.6501
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1052.32
Zero-point vibrational energy (Hartree): 0.114793
Internal energy at 0 K (Hartree): -416.776311
Internal energy at 298.15 K (Hartree): -416.769555
Enthalpy at 298.15 K (Hartree): -416.76861
Free energy at 298.15 K (Hartree): -416.807721
Heat capacity at 298.15 K (cal/mol K): 25.847
Atomization energy at 0 K (kcal/mol): -1544.7640056601
Atomization energy at 298.15 K (kcal/mol): -1553.85661107
Atomization enthalpy at 298.15 K (kcal/mol): -1562.152907559
Atomization free energy at 298.15 K (kcal/mol): -1441.3448748791