Molecule SMILES: OCC#CCC(O)C#C
Rotational constants A, B, C (GHz): 5.39529, 0.54959, 0.52197
Dipole moment mu (Debye): 2.887
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 2044.0682
Zero-point vibrational energy (Hartree): 0.132082
Internal energy at 0 K (Hartree): -421.745184
Internal energy at 298.15 K (Hartree): -421.734475
Enthalpy at 298.15 K (Hartree): -421.733531
Free energy at 298.15 K (Hartree): -421.782942
Heat capacity at 298.15 K (cal/mol K): 36.83
Atomization energy at 0 K (kcal/mol): -1685.7640229421
Atomization energy at 298.15 K (kcal/mol): -1694.153818272
Atomization enthalpy at 298.15 K (kcal/mol): -1703.6367342801
Atomization free energy at 298.15 K (kcal/mol): -1573.317547687