Molecule SMILES: CC(O)C#CC1OC1C
Rotational constants A, B, C (GHz): 3.56186, 0.70669, 0.62379
Dipole moment mu (Debye): 2.383
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1808.5785
Zero-point vibrational energy (Hartree): 0.155897
Internal energy at 0 K (Hartree): -422.977045
Internal energy at 298.15 K (Hartree): -422.966619
Enthalpy at 298.15 K (Hartree): -422.965675
Free energy at 298.15 K (Hartree): -423.014385
Heat capacity at 298.15 K (cal/mol K): 36.622
Atomization energy at 0 K (kcal/mol): -1830.916267277
Atomization energy at 298.15 K (kcal/mol): -1841.2607531421
Atomization enthalpy at 298.15 K (kcal/mol): -1851.92966116
Atomization free energy at 298.15 K (kcal/mol): -1704.836531488