Molecule SMILES: OC(CCCC=O)C#N
Rotational constants A, B, C (GHz): 5.25085, 0.53578, 0.50235
Dipole moment mu (Debye): 1.9054
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 2052.6349
Zero-point vibrational energy (Hartree): 0.14477
Internal energy at 0 K (Hartree): -439.102328
Internal energy at 298.15 K (Hartree): -439.092015
Enthalpy at 298.15 K (Hartree): -439.091071
Free energy at 298.15 K (Hartree): -439.139376
Heat capacity at 298.15 K (cal/mol K): 34.973
Atomization energy at 0 K (kcal/mol): -1760.9283059801
Atomization energy at 298.15 K (kcal/mol): -1770.4545201091
Atomization enthalpy at 298.15 K (kcal/mol): -1780.530432122
Atomization free energy at 298.15 K (kcal/mol): -1641.0427115301