Molecule SMILES: C#CC#CCOCC=O
Rotational constants A, B, C (GHz): 8.74707, 0.45213, 0.43224
Dipole moment mu (Debye): 2.4516
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 2332.6185
Zero-point vibrational energy (Hartree): 0.107617
Internal energy at 0 K (Hartree): -420.556763
Internal energy at 298.15 K (Hartree): -420.546711
Enthalpy at 298.15 K (Hartree): -420.545767
Free energy at 298.15 K (Hartree): -420.593632
Heat capacity at 298.15 K (cal/mol K): 33.429
Atomization energy at 0 K (kcal/mol): -1567.870769567
Atomization energy at 298.15 K (kcal/mol): -1574.8957328221
Atomization enthalpy at 298.15 K (kcal/mol): -1583.19265682
Atomization free energy at 298.15 K (kcal/mol): -1468.237400583