Molecule SMILES: OC(CCC#C)CC=O
Rotational constants A, B, C (GHz): 5.35103, 0.56536, 0.53154
Dipole moment mu (Debye): 2.537
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1993.3934
Zero-point vibrational energy (Hartree): 0.154982
Internal energy at 0 K (Hartree): -422.999834
Internal energy at 298.15 K (Hartree): -422.989228
Enthalpy at 298.15 K (Hartree): -422.988283
Free energy at 298.15 K (Hartree): -423.036788
Heat capacity at 298.15 K (cal/mol K): 37.102
Atomization energy at 0 K (kcal/mol): -1845.2165698781
Atomization energy at 298.15 K (kcal/mol): -1855.4481041231
Atomization enthalpy at 298.15 K (kcal/mol): -1866.116384632
Atomization free energy at 298.15 K (kcal/mol): -1718.8946156151