Molecule SMILES: CC#CC(O)C1CCC1
Rotational constants A, B, C (GHz): 2.87896, 0.86178, 0.69264
Dipole moment mu (Debye): 1.9181
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1677.2514
Zero-point vibrational energy (Hartree): 0.180783
Internal energy at 0 K (Hartree): -387.053182
Internal energy at 298.15 K (Hartree): -387.042728
Enthalpy at 298.15 K (Hartree): -387.041784
Free energy at 298.15 K (Hartree): -387.090215
Heat capacity at 298.15 K (cal/mol K): 36.864
Atomization energy at 0 K (kcal/mol): -2015.026152859
Atomization energy at 298.15 K (kcal/mol): -2027.1308014691
Atomization enthalpy at 298.15 K (kcal/mol): -2038.985701497
Atomization free energy at 298.15 K (kcal/mol): -1875.638833707