Molecule SMILES: CC1(O)CC(=O)C1C#C
Rotational constants A, B, C (GHz): 1.92349, 1.65479, 1.10504
Dipole moment mu (Debye): 3.3109
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1135.8534
Zero-point vibrational energy (Hartree): 0.131672
Internal energy at 0 K (Hartree): -421.799933
Internal energy at 298.15 K (Hartree): -421.790558
Enthalpy at 298.15 K (Hartree): -421.789614
Free energy at 298.15 K (Hartree): -421.833872
Heat capacity at 298.15 K (cal/mol K): 35.226
Atomization energy at 0 K (kcal/mol): -1720.1195131831
Atomization energy at 298.15 K (kcal/mol): -1729.3464055191
Atomization enthalpy at 298.15 K (kcal/mol): -1738.829321527
Atomization free energy at 298.15 K (kcal/mol): -1605.276581057