Molecule SMILES: CCCC(=O)C#CCO
Rotational constants A, B, C (GHz): 4.9745, 0.5204, 0.47664
Dipole moment mu (Debye): 4.5183
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 2285.2497
Zero-point vibrational energy (Hartree): 0.155311
Internal energy at 0 K (Hartree): -423.009304
Internal energy at 298.15 K (Hartree): -422.998148
Enthalpy at 298.15 K (Hartree): -422.997204
Free energy at 298.15 K (Hartree): -423.048412
Heat capacity at 298.15 K (cal/mol K): 37.07
Atomization energy at 0 K (kcal/mol): -1851.1590801081
Atomization energy at 298.15 K (kcal/mol): -1861.045484403
Atomization enthalpy at 298.15 K (kcal/mol): -1871.7143924211
Atomization free energy at 298.15 K (kcal/mol): -1726.188780231