Molecule SMILES: CNC(=O)CC(C)OC
Rotational constants A, B, C (GHz): 2.43463, 1.02358, 0.76002
Dipole moment mu (Debye): 4.0837
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1555.7377
Zero-point vibrational energy (Hartree): 0.191973
Internal energy at 0 K (Hartree): -441.516846
Internal energy at 298.15 K (Hartree): -441.505588
Enthalpy at 298.15 K (Hartree): -441.504643
Free energy at 298.15 K (Hartree): -441.554361
Heat capacity at 298.15 K (cal/mol K): 38.929
Atomization energy at 0 K (kcal/mol): -2020.356841814
Atomization energy at 298.15 K (kcal/mol): -2032.844270914
Atomization enthalpy at 298.15 K (kcal/mol): -2045.291539438
Atomization free energy at 298.15 K (kcal/mol): -1874.022370523