Molecule SMILES: CC1CC1(O)C#CC=O
Rotational constants A, B, C (GHz): 4.345, 0.68205, 0.657
Dipole moment mu (Debye): 3.9244
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 1720.5143
Zero-point vibrational energy (Hartree): 0.132425
Internal energy at 0 K (Hartree): -421.788864
Internal energy at 298.15 K (Hartree): -421.778945
Enthalpy at 298.15 K (Hartree): -421.778001
Free energy at 298.15 K (Hartree): -421.824445
Heat capacity at 298.15 K (cal/mol K): 34.781
Atomization energy at 0 K (kcal/mol): -1713.1736160621
Atomization energy at 298.15 K (kcal/mol): -1722.0591435021
Atomization enthalpy at 298.15 K (kcal/mol): -1731.5420595101
Atomization free energy at 298.15 K (kcal/mol): -1599.3610537141