Molecule SMILES: CC(=O)OCC1(CC1)O
Rotational constants A, B, C (GHz): 3.20114, 1.00819, 0.89862
Dipole moment mu (Debye): 1.5024
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1361.5265
Zero-point vibrational energy (Hartree): 0.156536
Internal energy at 0 K (Hartree): -460.185159
Internal energy at 298.15 K (Hartree): -460.175267
Enthalpy at 298.15 K (Hartree): -460.174322
Free energy at 298.15 K (Hartree): -460.221189
Heat capacity at 298.15 K (cal/mol K): 35.4
Atomization energy at 0 K (kcal/mol): -1824.8338225401
Atomization energy at 298.15 K (kcal/mol): -1835.5127707021
Atomization enthalpy at 298.15 K (kcal/mol): -1846.1810512111
Atomization free energy at 298.15 K (kcal/mol): -1697.676026289