Molecule SMILES: CCN(C)C=O
Rotational constants A, B, C (GHz): 6.74283, 2.26803, 1.90839
Dipole moment mu (Debye): 3.8246
Isotropic polarizability alpha (Bohr^3): 55.18
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 680.8869
Zero-point vibrational energy (Hartree): 0.130695
Internal energy at 0 K (Hartree): -287.720383
Internal energy at 298.15 K (Hartree): -287.713033
Enthalpy at 298.15 K (Hartree): -287.712089
Free energy at 298.15 K (Hartree): -287.75175
Heat capacity at 298.15 K (cal/mol K): 24.851
Atomization energy at 0 K (kcal/mol): -1369.474386582
Atomization energy at 298.15 K (kcal/mol): -1378.192996628
Atomization enthalpy at 298.15 K (kcal/mol): -1386.491803153
Atomization free energy at 298.15 K (kcal/mol): -1273.66129239