Molecule SMILES: OC12CC1C(=N)NC2=O
Rotational constants A, B, C (GHz): 2.75586, 1.64232, 1.18619
Dipole moment mu (Debye): 1.4789
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1008.7258
Zero-point vibrational energy (Hartree): 0.113553
Internal energy at 0 K (Hartree): -453.9815
Internal energy at 298.15 K (Hartree): -453.97386
Enthalpy at 298.15 K (Hartree): -453.972916
Free energy at 298.15 K (Hartree): -454.013484
Heat capacity at 298.15 K (cal/mol K): 29.508
Atomization energy at 0 K (kcal/mol): -1536.846097098
Atomization energy at 298.15 K (kcal/mol): -1545.3833570431
Atomization enthalpy at 298.15 K (kcal/mol): -1553.6802810411
Atomization free energy at 298.15 K (kcal/mol): -1433.531132811