Molecule SMILES: CCC(CO)C(O)C#C
Rotational constants A, B, C (GHz): 1.74231, 1.3229, 0.8635
Dipole moment mu (Debye): 2.4089
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1407.5548
Zero-point vibrational energy (Hartree): 0.179686
Internal energy at 0 K (Hartree): -424.183306
Internal energy at 298.15 K (Hartree): -424.172414
Enthalpy at 298.15 K (Hartree): -424.17147
Free energy at 298.15 K (Hartree): -424.219305
Heat capacity at 298.15 K (cal/mol K): 39.616
Atomization energy at 0 K (kcal/mol): -1960.0042812121
Atomization energy at 298.15 K (kcal/mol): -1971.833453371
Atomization enthalpy at 298.15 K (kcal/mol): -1983.6883533991
Atomization free energy at 298.15 K (kcal/mol): -1819.712094082