Molecule SMILES: CC(=O)CNCC#N
Rotational constants A, B, C (GHz): 6.40108, 0.8841, 0.83171
Dipole moment mu (Debye): 5.877
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1343.9569
Zero-point vibrational energy (Hartree): 0.128614
Internal energy at 0 K (Hartree): -379.940314
Internal energy at 298.15 K (Hartree): -379.931144
Enthalpy at 298.15 K (Hartree): -379.9302
Free energy at 298.15 K (Hartree): -379.975496
Heat capacity at 298.15 K (cal/mol K): 30.823
Atomization energy at 0 K (kcal/mol): -1551.182795221
Atomization energy at 298.15 K (kcal/mol): -1559.64851914
Atomization enthalpy at 298.15 K (kcal/mol): -1568.539066652
Atomization free energy at 298.15 K (kcal/mol): -1445.886785021