Molecule SMILES: OC12CC1COC2=N
Rotational constants A, B, C (GHz): 2.81964, 2.7078, 1.6438
Dipole moment mu (Debye): 2.3747
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 783.4389
Zero-point vibrational energy (Hartree): 0.11985
Internal energy at 0 K (Hartree): -399.802033
Internal energy at 298.15 K (Hartree): -399.795191
Enthalpy at 298.15 K (Hartree): -399.794247
Free energy at 298.15 K (Hartree): -399.832777
Heat capacity at 298.15 K (cal/mol K): 26.561
Atomization energy at 0 K (kcal/mol): -1476.6811616871
Atomization energy at 298.15 K (kcal/mol): -1485.7191738141
Atomization enthalpy at 298.15 K (kcal/mol): -1494.016725321
Atomization free energy at 298.15 K (kcal/mol): -1375.337830678