Molecule SMILES: NC12CC1C(=O)OC2=N
Rotational constants A, B, C (GHz): 2.69825, 1.67966, 1.19789
Dipole moment mu (Debye): 2.517
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1004.4344
Zero-point vibrational energy (Hartree): 0.114007
Internal energy at 0 K (Hartree): -453.981746
Internal energy at 298.15 K (Hartree): -453.974179
Enthalpy at 298.15 K (Hartree): -453.973235
Free energy at 298.15 K (Hartree): -454.013688
Heat capacity at 298.15 K (cal/mol K): 29.051
Atomization energy at 0 K (kcal/mol): -1537.000464312
Atomization energy at 298.15 K (kcal/mol): -1545.583532414
Atomization enthalpy at 298.15 K (kcal/mol): -1553.880456412
Atomization free energy at 298.15 K (kcal/mol): -1433.659144647