Molecule SMILES: CC(O)CCC#C
Rotational constants A, B, C (GHz): 6.94554, 1.14114, 1.03888
Dipole moment mu (Debye): 1.487
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1119.7842
Zero-point vibrational energy (Hartree): 0.145642
Internal energy at 0 K (Hartree): -309.690179
Internal energy at 298.15 K (Hartree): -309.681525
Enthalpy at 298.15 K (Hartree): -309.68058
Free energy at 298.15 K (Hartree): -309.723169
Heat capacity at 298.15 K (cal/mol K): 31.127
Atomization energy at 0 K (kcal/mol): -1595.277225142
Atomization energy at 298.15 K (kcal/mol): -1604.955923958
Atomization enthalpy at 298.15 K (kcal/mol): -1614.439467475
Atomization free energy at 298.15 K (kcal/mol): -1484.978085685