Molecule SMILES: CNC(=O)C(C)COC
Rotational constants A, B, C (GHz): 3.41519, 0.73531, 0.70054
Dipole moment mu (Debye): 2.7516
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1749.8665
Zero-point vibrational energy (Hartree): 0.191734
Internal energy at 0 K (Hartree): -441.511807
Internal energy at 298.15 K (Hartree): -441.50027
Enthalpy at 298.15 K (Hartree): -441.499326
Free energy at 298.15 K (Hartree): -441.550114
Heat capacity at 298.15 K (cal/mol K): 39.136
Atomization energy at 0 K (kcal/mol): -2017.194823963
Atomization energy at 298.15 K (kcal/mol): -2029.507178052
Atomization enthalpy at 298.15 K (kcal/mol): -2041.955074085
Atomization free energy at 298.15 K (kcal/mol): -1871.3573398