Molecule SMILES: COC(=O)C1(CC1)N
Rotational constants A, B, C (GHz): 3.88999, 1.55785, 1.23706
Dipole moment mu (Debye): 1.9871
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1005.0251
Zero-point vibrational energy (Hartree): 0.141167
Internal energy at 0 K (Hartree): -401.009617
Internal energy at 298.15 K (Hartree): -401.000862
Enthalpy at 298.15 K (Hartree): -400.999918
Free energy at 298.15 K (Hartree): -401.043071
Heat capacity at 298.15 K (cal/mol K): 31.365
Atomization energy at 0 K (kcal/mol): -1606.5993700291
Atomization energy at 298.15 K (kcal/mol): -1616.214062927
Atomization enthalpy at 298.15 K (kcal/mol): -1625.697606444
Atomization free energy at 298.15 K (kcal/mol): -1493.585626638