Molecule SMILES: CCCC(CC#N)C=O
Rotational constants A, B, C (GHz): 3.02259, 0.79114, 0.66151
Dipole moment mu (Debye): 5.1555
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1701.7695
Zero-point vibrational energy (Hartree): 0.16815
Internal energy at 0 K (Hartree): -403.180302
Internal energy at 298.15 K (Hartree): -403.169642
Enthalpy at 298.15 K (Hartree): -403.168698
Free energy at 298.15 K (Hartree): -403.217573
Heat capacity at 298.15 K (cal/mol K): 36.404
Atomization energy at 0 K (kcal/mol): -1946.1909255951
Atomization energy at 298.15 K (kcal/mol): -1957.2771270981
Atomization enthalpy at 298.15 K (kcal/mol): -1968.539031121
Atomization free energy at 298.15 K (kcal/mol): -1813.3303275521