Molecule SMILES: CC1(CO)CC1(O)C#C
Rotational constants A, B, C (GHz): 2.26292, 1.33544, 0.98587
Dipole moment mu (Debye): 0.9719
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1242.7825
Zero-point vibrational energy (Hartree): 0.15514
Internal energy at 0 K (Hartree): -422.968553
Internal energy at 298.15 K (Hartree): -422.958214
Enthalpy at 298.15 K (Hartree): -422.95727
Free energy at 298.15 K (Hartree): -423.003366
Heat capacity at 298.15 K (cal/mol K): 38.494
Atomization energy at 0 K (kcal/mol): -1825.5874608491
Atomization energy at 298.15 K (kcal/mol): -1835.986539997
Atomization enthalpy at 298.15 K (kcal/mol): -1846.655448015
Atomization free energy at 298.15 K (kcal/mol): -1697.9220098171