Molecule SMILES: CC(O)C(C#C)C1CO1
Rotational constants A, B, C (GHz): 1.94449, 1.57239, 1.11846
Dipole moment mu (Debye): 2.8158
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1175.2333
Zero-point vibrational energy (Hartree): 0.156409
Internal energy at 0 K (Hartree): -422.963845
Internal energy at 298.15 K (Hartree): -422.954127
Enthalpy at 298.15 K (Hartree): -422.953183
Free energy at 298.15 K (Hartree): -422.998434
Heat capacity at 298.15 K (cal/mol K): 36.086
Atomization energy at 0 K (kcal/mol): -1822.6331484771
Atomization energy at 298.15 K (kcal/mol): -1833.4219107141
Atomization enthalpy at 298.15 K (kcal/mol): -1844.090818732
Atomization free energy at 298.15 K (kcal/mol): -1694.8271354291