Molecule SMILES: CC(O)C(C)CCC#C
Rotational constants A, B, C (GHz): 3.26059, 0.71657, 0.61749
Dipole moment mu (Debye): 2.0037
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1842.4614
Zero-point vibrational energy (Hartree): 0.202098
Internal energy at 0 K (Hartree): -388.264361
Internal energy at 298.15 K (Hartree): -388.252985
Enthalpy at 298.15 K (Hartree): -388.252041
Free energy at 298.15 K (Hartree): -388.301365
Heat capacity at 298.15 K (cal/mol K): 41.535
Atomization energy at 0 K (kcal/mol): -2147.2002560561
Atomization energy at 298.15 K (kcal/mol): -2160.5034468561
Atomization enthalpy at 298.15 K (kcal/mol): -2173.544338894
Atomization free energy at 298.15 K (kcal/mol): -1994.423777371