Molecule SMILES: CNC(=O)C12CC1CO2
Rotational constants A, B, C (GHz): 3.39945, 1.20373, 0.98077
Dipole moment mu (Debye): 2.5783
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1232.4601
Zero-point vibrational energy (Hartree): 0.147368
Internal energy at 0 K (Hartree): -439.076119
Internal energy at 298.15 K (Hartree): -439.067303
Enthalpy at 298.15 K (Hartree): -439.066359
Free energy at 298.15 K (Hartree): -439.110176
Heat capacity at 298.15 K (cal/mol K): 32.015
Atomization energy at 0 K (kcal/mol): -1744.4819225991
Atomization energy at 298.15 K (kcal/mol): -1754.947517701
Atomization enthalpy at 298.15 K (kcal/mol): -1765.023429714
Atomization free energy at 298.15 K (kcal/mol): -1622.71944873