Molecule SMILES: CCCC(O)(CO)C#C
Rotational constants A, B, C (GHz): 2.13924, 1.02878, 0.92786
Dipole moment mu (Debye): 2.0023
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1437.1458
Zero-point vibrational energy (Hartree): 0.178529
Internal energy at 0 K (Hartree): -424.188802
Internal energy at 298.15 K (Hartree): -424.177642
Enthalpy at 298.15 K (Hartree): -424.176698
Free energy at 298.15 K (Hartree): -424.225127
Heat capacity at 298.15 K (cal/mol K): 40.545
Atomization energy at 0 K (kcal/mol): -1963.4530706761
Atomization energy at 298.15 K (kcal/mol): -1975.114070423
Atomization enthalpy at 298.15 K (kcal/mol): -1986.968970451
Atomization free energy at 298.15 K (kcal/mol): -1823.36545148