Molecule SMILES: C(CC=O)CNCC#N
Rotational constants A, B, C (GHz): 9.14803, 0.41614, 0.40627
Dipole moment mu (Debye): 2.9056
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 2503.9823
Zero-point vibrational energy (Hartree): 0.157403
Internal energy at 0 K (Hartree): -419.214691
Internal energy at 298.15 K (Hartree): -419.204231
Enthalpy at 298.15 K (Hartree): -419.203286
Free energy at 298.15 K (Hartree): -419.252383
Heat capacity at 298.15 K (cal/mol K): 34.804
Atomization energy at 0 K (kcal/mol): -1819.1661612521
Atomization energy at 298.15 K (kcal/mol): -1829.4886843021
Atomization enthalpy at 298.15 K (kcal/mol): -1840.156964811
Atomization free energy at 298.15 K (kcal/mol): -1692.9471184651