Molecule SMILES: CCCC(C)C(O)C#C
Rotational constants A, B, C (GHz): 3.30023, 0.76896, 0.65823
Dipole moment mu (Debye): 1.3349
Isotropic polarizability alpha (Bohr^3): 88.7
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1766.9667
Zero-point vibrational energy (Hartree): 0.202086
Internal energy at 0 K (Hartree): -388.262433
Internal energy at 298.15 K (Hartree): -388.250948
Enthalpy at 298.15 K (Hartree): -388.250004
Free energy at 298.15 K (Hartree): -388.29952
Heat capacity at 298.15 K (cal/mol K): 41.53
Atomization energy at 0 K (kcal/mol): -2145.9904187041
Atomization energy at 298.15 K (kcal/mol): -2159.2252110231
Atomization enthalpy at 298.15 K (kcal/mol): -2172.266103061
Atomization free energy at 298.15 K (kcal/mol): -1993.266023266