Molecule SMILES: CC1C(=O)OC1(C)C
Rotational constants A, B, C (GHz): 2.79908, 1.86425, 1.48188
Dipole moment mu (Debye): 4.3041
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 941.8749
Zero-point vibrational energy (Hartree): 0.151886
Internal energy at 0 K (Hartree): -384.98855
Internal energy at 298.15 K (Hartree): -384.979929
Enthalpy at 298.15 K (Hartree): -384.978984
Free energy at 298.15 K (Hartree): -385.021251
Heat capacity at 298.15 K (cal/mol K): 31.844
Atomization energy at 0 K (kcal/mol): -1741.98380927
Atomization energy at 298.15 K (kcal/mol): -1752.5717686271
Atomization enthalpy at 298.15 K (kcal/mol): -1762.6476806401
Atomization free energy at 298.15 K (kcal/mol): -1622.120177635