Molecule SMILES: CCCC#CCOC=O
Rotational constants A, B, C (GHz): 4.3197, 0.4884, 0.46349
Dipole moment mu (Debye): 4.3881
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 2372.4221
Zero-point vibrational energy (Hartree): 0.156351
Internal energy at 0 K (Hartree): -423.023656
Internal energy at 298.15 K (Hartree): -423.012931
Enthalpy at 298.15 K (Hartree): -423.011987
Free energy at 298.15 K (Hartree): -423.063109
Heat capacity at 298.15 K (cal/mol K): 35.633
Atomization energy at 0 K (kcal/mol): -1860.1650892761
Atomization energy at 298.15 K (kcal/mol): -1870.3219499501
Atomization enthalpy at 298.15 K (kcal/mol): -1880.990857968
Atomization free energy at 298.15 K (kcal/mol): -1735.4112800041