Molecule SMILES: CC12CC1OC=NC2
Rotational constants A, B, C (GHz): 3.58814, 2.10145, 1.61583
Dipole moment mu (Debye): 2.087
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 833.7653
Zero-point vibrational energy (Hartree): 0.143575
Internal energy at 0 K (Hartree): -363.863098
Internal energy at 298.15 K (Hartree): -363.856036
Enthalpy at 298.15 K (Hartree): -363.855092
Free energy at 298.15 K (Hartree): -363.894113
Heat capacity at 298.15 K (cal/mol K): 27.331
Atomization energy at 0 K (kcal/mol): -1651.333231621
Atomization energy at 298.15 K (kcal/mol): -1662.0109247651
Atomization enthalpy at 298.15 K (kcal/mol): -1671.494468282
Atomization free energy at 298.15 K (kcal/mol): -1537.045017451