Molecule SMILES: CCC(C)(O)CC#C
Rotational constants A, B, C (GHz): 4.38998, 1.139, 1.11976
Dipole moment mu (Debye): 1.5518
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1171.321
Zero-point vibrational energy (Hartree): 0.172962
Internal energy at 0 K (Hartree): -348.979959
Internal energy at 298.15 K (Hartree): -348.96989
Enthalpy at 298.15 K (Hartree): -348.968945
Free energy at 298.15 K (Hartree): -349.01418
Heat capacity at 298.15 K (cal/mol K): 37.237
Atomization energy at 0 K (kcal/mol): -1872.9261123
Atomization energy at 298.15 K (kcal/mol): -1884.3831716221
Atomization enthalpy at 298.15 K (kcal/mol): -1895.645075645
Atomization free energy at 298.15 K (kcal/mol): -1740.9013562451