Molecule SMILES: CN(C)C(C=O)C1CO1
Rotational constants A, B, C (GHz): 1.85062, 1.51843, 0.99279
Dipole moment mu (Debye): 3.8729
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1259.5503
Zero-point vibrational energy (Hartree): 0.167564
Internal energy at 0 K (Hartree): -440.242295
Internal energy at 298.15 K (Hartree): -440.232108
Enthalpy at 298.15 K (Hartree): -440.231164
Free energy at 298.15 K (Hartree): -440.278194
Heat capacity at 298.15 K (cal/mol K): 35.667
Atomization energy at 0 K (kcal/mol): -1848.4162382691
Atomization energy at 298.15 K (kcal/mol): -1859.79862402
Atomization enthalpy at 298.15 K (kcal/mol): -1871.060528043
Atomization free energy at 298.15 K (kcal/mol): -1714.438674206