Molecule SMILES: CCCC(=O)CC#N
Rotational constants A, B, C (GHz): 8.03972, 0.80747, 0.74735
Dipole moment mu (Debye): 5.7051
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1484.7639
Zero-point vibrational energy (Hartree): 0.139493
Internal energy at 0 K (Hartree): -363.902524
Internal energy at 298.15 K (Hartree): -363.893074
Enthalpy at 298.15 K (Hartree): -363.89213
Free energy at 298.15 K (Hartree): -363.939356
Heat capacity at 298.15 K (cal/mol K): 31.683
Atomization energy at 0 K (kcal/mol): -1676.0734014551
Atomization energy at 298.15 K (kcal/mol): -1685.2526031071
Atomization enthalpy at 298.15 K (kcal/mol): -1694.736146624
Atomization free energy at 298.15 K (kcal/mol): -1565.435407138