Molecule SMILES: CN(C)C(=O)CC#N
Rotational constants A, B, C (GHz): 4.79778, 1.19082, 0.97139
Dipole moment mu (Debye): 7.054
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1159.7824
Zero-point vibrational energy (Hartree): 0.128878
Internal energy at 0 K (Hartree): -379.959471
Internal energy at 298.15 K (Hartree): -379.950158
Enthalpy at 298.15 K (Hartree): -379.949214
Free energy at 298.15 K (Hartree): -379.994622
Heat capacity at 298.15 K (cal/mol K): 31.03
Atomization energy at 0 K (kcal/mol): -1563.203985134
Atomization energy at 298.15 K (kcal/mol): -1571.579975266
Atomization enthalpy at 298.15 K (kcal/mol): -1580.470522778
Atomization free energy at 298.15 K (kcal/mol): -1457.888522155