Molecule SMILES: CC(=O)CN(C)CC#N
Rotational constants A, B, C (GHz): 3.86709, 0.7638, 0.73994
Dipole moment mu (Debye): 1.8257
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1560.4897
Zero-point vibrational energy (Hartree): 0.156069
Internal energy at 0 K (Hartree): -419.21981
Internal energy at 298.15 K (Hartree): -419.20927
Enthalpy at 298.15 K (Hartree): -419.208326
Free energy at 298.15 K (Hartree): -419.257011
Heat capacity at 298.15 K (cal/mol K): 36.029
Atomization energy at 0 K (kcal/mol): -1822.378379823
Atomization energy at 298.15 K (kcal/mol): -1832.650702153
Atomization enthalpy at 298.15 K (kcal/mol): -1843.319610171
Atomization free energy at 298.15 K (kcal/mol): -1695.851230117