Molecule SMILES: CNC(=O)COC1CC1
Rotational constants A, B, C (GHz): 2.82621, 0.97259, 0.83717
Dipole moment mu (Debye): 3.0838
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1454.7545
Zero-point vibrational energy (Hartree): 0.169629
Internal energy at 0 K (Hartree): -440.289411
Internal energy at 298.15 K (Hartree): -440.279359
Enthalpy at 298.15 K (Hartree): -440.278415
Free energy at 298.15 K (Hartree): -440.326058
Heat capacity at 298.15 K (cal/mol K): 35.318
Atomization energy at 0 K (kcal/mol): -1877.981952313
Atomization energy at 298.15 K (kcal/mol): -1889.449051779
Atomization enthalpy at 298.15 K (kcal/mol): -1900.710955802
Atomization free energy at 298.15 K (kcal/mol): -1744.473764982