Molecule SMILES: CNC(=O)OC1CC1C
Rotational constants A, B, C (GHz): 3.61061, 0.88407, 0.85333
Dipole moment mu (Debye): 2.2797
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1481.5181
Zero-point vibrational energy (Hartree): 0.169267
Internal energy at 0 K (Hartree): -440.315981
Internal energy at 298.15 K (Hartree): -440.305646
Enthalpy at 298.15 K (Hartree): -440.304702
Free energy at 298.15 K (Hartree): -440.35277
Heat capacity at 298.15 K (cal/mol K): 36.002
Atomization energy at 0 K (kcal/mol): -1894.6548664431
Atomization energy at 298.15 K (kcal/mol): -1905.944380862
Atomization enthalpy at 298.15 K (kcal/mol): -1917.206284885
Atomization free energy at 298.15 K (kcal/mol): -1761.23578539