Molecule SMILES: CC1(CC(O)CO1)C=O
Rotational constants A, B, C (GHz): 2.51486, 1.25015, 1.09269
Dipole moment mu (Debye): 1.9143
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1193.8887
Zero-point vibrational energy (Hartree): 0.156979
Internal energy at 0 K (Hartree): -460.175394
Internal energy at 298.15 K (Hartree): -460.165912
Enthalpy at 298.15 K (Hartree): -460.164967
Free energy at 298.15 K (Hartree): -460.210316
Heat capacity at 298.15 K (cal/mol K): 34.44
Atomization energy at 0 K (kcal/mol): -1818.7061971551
Atomization energy at 298.15 K (kcal/mol): -1829.642424007
Atomization enthalpy at 298.15 K (kcal/mol): -1840.310704516
Atomization free energy at 298.15 K (kcal/mol): -1690.853120932