Molecule SMILES: NC12CC1C(=N)OC2=O
Rotational constants A, B, C (GHz): 2.69388, 1.68271, 1.20269
Dipole moment mu (Debye): 2.0499
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1005.5609
Zero-point vibrational energy (Hartree): 0.113994
Internal energy at 0 K (Hartree): -453.981175
Internal energy at 298.15 K (Hartree): -453.97361
Enthalpy at 298.15 K (Hartree): -453.972665
Free energy at 298.15 K (Hartree): -454.013092
Heat capacity at 298.15 K (cal/mol K): 29.075
Atomization energy at 0 K (kcal/mol): -1536.642156673
Atomization energy at 298.15 K (kcal/mol): -1545.226479793
Atomization enthalpy at 298.15 K (kcal/mol): -1553.522776282
Atomization free energy at 298.15 K (kcal/mol): -1433.285149283