Molecule SMILES: CC(C=O)N(C)CC#N
Rotational constants A, B, C (GHz): 3.73469, 0.80998, 0.76977
Dipole moment mu (Debye): 2.6944
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1501.1469
Zero-point vibrational energy (Hartree): 0.156294
Internal energy at 0 K (Hartree): -419.209239
Internal energy at 298.15 K (Hartree): -419.198924
Enthalpy at 298.15 K (Hartree): -419.19798
Free energy at 298.15 K (Hartree): -419.245133
Heat capacity at 298.15 K (cal/mol K): 35.935
Atomization energy at 0 K (kcal/mol): -1815.7449821841
Atomization energy at 298.15 K (kcal/mol): -1826.158494039
Atomization enthalpy at 298.15 K (kcal/mol): -1836.827402057
Atomization free energy at 298.15 K (kcal/mol): -1688.3976782151