Molecule SMILES: COCCCC(=O)C#N
Rotational constants A, B, C (GHz): 5.93766, 0.53082, 0.49322
Dipole moment mu (Debye): 4.0509
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 2126.9499
Zero-point vibrational energy (Hartree): 0.144432
Internal energy at 0 K (Hartree): -439.094815
Internal energy at 298.15 K (Hartree): -439.084386
Enthalpy at 298.15 K (Hartree): -439.083442
Free energy at 298.15 K (Hartree): -439.131969
Heat capacity at 298.15 K (cal/mol K): 34.635
Atomization energy at 0 K (kcal/mol): -1756.2138308631
Atomization energy at 298.15 K (kcal/mol): -1765.6672539481
Atomization enthalpy at 298.15 K (kcal/mol): -1775.743165961
Atomization free energy at 298.15 K (kcal/mol): -1636.3947523671