Molecule SMILES: COCC1NC(C)C1=O
Rotational constants A, B, C (GHz): 3.30646, 0.8486, 0.74567
Dipole moment mu (Debye): 1.7175
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1592.5355
Zero-point vibrational energy (Hartree): 0.168647
Internal energy at 0 K (Hartree): -440.268338
Internal energy at 298.15 K (Hartree): -440.258293
Enthalpy at 298.15 K (Hartree): -440.257348
Free energy at 298.15 K (Hartree): -440.304256
Heat capacity at 298.15 K (cal/mol K): 35.26
Atomization energy at 0 K (kcal/mol): -1864.7584551561
Atomization energy at 298.15 K (kcal/mol): -1876.229947185
Atomization enthalpy at 298.15 K (kcal/mol): -1887.491223699
Atomization free energy at 298.15 K (kcal/mol): -1730.7928137641