Molecule SMILES: CN(C)C(CC#N)C=O
Rotational constants A, B, C (GHz): 2.38411, 1.13409, 0.93225
Dipole moment mu (Debye): 2.5162
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1312.8518
Zero-point vibrational energy (Hartree): 0.156404
Internal energy at 0 K (Hartree): -419.208062
Internal energy at 298.15 K (Hartree): -419.197698
Enthalpy at 298.15 K (Hartree): -419.196754
Free energy at 298.15 K (Hartree): -419.244159
Heat capacity at 298.15 K (cal/mol K): 35.889
Atomization energy at 0 K (kcal/mol): -1815.006404091
Atomization energy at 298.15 K (kcal/mol): -1825.3891680051
Atomization enthalpy at 298.15 K (kcal/mol): -1836.058076023
Atomization free energy at 298.15 K (kcal/mol): -1687.7864844491