Molecule SMILES: OC(CCCC#N)C=O
Rotational constants A, B, C (GHz): 6.17291, 0.54423, 0.51786
Dipole moment mu (Debye): 4.257
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1999.6829
Zero-point vibrational energy (Hartree): 0.145355
Internal energy at 0 K (Hartree): -439.111931
Internal energy at 298.15 K (Hartree): -439.101978
Enthalpy at 298.15 K (Hartree): -439.101034
Free energy at 298.15 K (Hartree): -439.148198
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -1766.9542749071
Atomization energy at 298.15 K (kcal/mol): -1776.7063922761
Atomization enthalpy at 298.15 K (kcal/mol): -1786.782304289
Atomization free energy at 298.15 K (kcal/mol): -1646.5785959281