Molecule SMILES: CC1(C)OC1C#CC=O
Rotational constants A, B, C (GHz): 4.60917, 0.66449, 0.64032
Dipole moment mu (Debye): 3.3954
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1749.6144
Zero-point vibrational energy (Hartree): 0.131713
Internal energy at 0 K (Hartree): -421.792049
Internal energy at 298.15 K (Hartree): -421.782056
Enthalpy at 298.15 K (Hartree): -421.781112
Free energy at 298.15 K (Hartree): -421.827988
Heat capacity at 298.15 K (cal/mol K): 34.472
Atomization energy at 0 K (kcal/mol): -1715.1722322271
Atomization energy at 298.15 K (kcal/mol): -1724.011324001
Atomization enthalpy at 298.15 K (kcal/mol): -1733.494240009
Atomization free energy at 298.15 K (kcal/mol): -1601.584318101