Molecule SMILES: NC12CC1OC2=N
Rotational constants A, B, C (GHz): 4.08646, 3.11142, 2.09071
Dipole moment mu (Debye): 1.5596
Isotropic polarizability alpha (Bohr^3): 55.26
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 626.2045
Zero-point vibrational energy (Hartree): 0.102641
Internal energy at 0 K (Hartree): -340.59595
Internal energy at 298.15 K (Hartree): -340.58981
Enthalpy at 298.15 K (Hartree): -340.588866
Free energy at 298.15 K (Hartree): -340.625606
Heat capacity at 298.15 K (cal/mol K): 23.52
Atomization energy at 0 K (kcal/mol): -1239.281956807
Atomization energy at 298.15 K (kcal/mol): -1246.982747255
Atomization enthalpy at 298.15 K (kcal/mol): -1254.094934261
Atomization free energy at 298.15 K (kcal/mol): -1153.01641205