Molecule SMILES: CN(C)C=O
Rotational constants A, B, C (GHz): 8.9331, 4.19405, 2.96046
Dipole moment mu (Debye): 3.7163
Isotropic polarizability alpha (Bohr^3): 44.42
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 441.85
Zero-point vibrational energy (Hartree): 0.10227
Internal energy at 0 K (Hartree): -248.430371
Internal energy at 298.15 K (Hartree): -248.424309
Enthalpy at 298.15 K (Hartree): -248.423365
Free energy at 298.15 K (Hartree): -248.459383
Heat capacity at 298.15 K (cal/mol K): 19.918
Atomization energy at 0 K (kcal/mol): -1091.679917336
Atomization energy at 298.15 K (kcal/mol): -1098.540473233
Atomization enthalpy at 298.15 K (kcal/mol): -1105.060919252
Atomization free energy at 298.15 K (kcal/mol): -1016.887119626