Molecule SMILES: CC1C(=O)OC1(C)CO
Rotational constants A, B, C (GHz): 2.46513, 1.29573, 1.04502
Dipole moment mu (Debye): 3.1471
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1211.8999
Zero-point vibrational energy (Hartree): 0.157317
Internal energy at 0 K (Hartree): -460.199198
Internal energy at 298.15 K (Hartree): -460.189652
Enthalpy at 298.15 K (Hartree): -460.188707
Free energy at 298.15 K (Hartree): -460.233446
Heat capacity at 298.15 K (cal/mol K): 35.124
Atomization energy at 0 K (kcal/mol): -1833.6434213911
Atomization energy at 298.15 K (kcal/mol): -1844.5394876671
Atomization enthalpy at 298.15 K (kcal/mol): -1855.2077681761
Atomization free energy at 298.15 K (kcal/mol): -1705.367404102