Molecule SMILES: OC(CCCC#C)C=O
Rotational constants A, B, C (GHz): 6.10239, 0.54643, 0.51921
Dipole moment mu (Debye): 2.0737
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 2034.8736
Zero-point vibrational energy (Hartree): 0.15552
Internal energy at 0 K (Hartree): -423.003631
Internal energy at 298.15 K (Hartree): -422.993288
Enthalpy at 298.15 K (Hartree): -422.992344
Free energy at 298.15 K (Hartree): -423.040104
Heat capacity at 298.15 K (cal/mol K): 36.5
Atomization energy at 0 K (kcal/mol): -1847.5992215511
Atomization energy at 298.15 K (kcal/mol): -1857.995790663
Atomization enthalpy at 298.15 K (kcal/mol): -1868.664698681
Atomization free energy at 298.15 K (kcal/mol): -1720.975435459