Molecule SMILES: CCCC(O)(CC)C#C
Rotational constants A, B, C (GHz): 2.45736, 0.97289, 0.83521
Dipole moment mu (Debye): 1.1915
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1548.8339
Zero-point vibrational energy (Hartree): 0.20166
Internal energy at 0 K (Hartree): -388.267433
Internal energy at 298.15 K (Hartree): -388.255894
Enthalpy at 298.15 K (Hartree): -388.25495
Free energy at 298.15 K (Hartree): -388.303906
Heat capacity at 298.15 K (cal/mol K): 42.107
Atomization energy at 0 K (kcal/mol): -2149.127963704
Atomization energy at 298.15 K (kcal/mol): -2162.3288705371
Atomization enthalpy at 298.15 K (kcal/mol): -2175.369762575
Atomization free energy at 298.15 K (kcal/mol): -1996.01827774