Molecule SMILES: CC(=O)OC1CC1(C)O
Rotational constants A, B, C (GHz): 3.10406, 0.96252, 0.926
Dipole moment mu (Debye): 3.1378
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1377.0625
Zero-point vibrational energy (Hartree): 0.155022
Internal energy at 0 K (Hartree): -460.183716
Internal energy at 298.15 K (Hartree): -460.173386
Enthalpy at 298.15 K (Hartree): -460.172441
Free energy at 298.15 K (Hartree): -460.220765
Heat capacity at 298.15 K (cal/mol K): 36.57
Atomization energy at 0 K (kcal/mol): -1823.9283270531
Atomization energy at 298.15 K (kcal/mol): -1834.332426273
Atomization enthalpy at 298.15 K (kcal/mol): -1845.000706782
Atomization free energy at 298.15 K (kcal/mol): -1697.409962473