Molecule SMILES: CC1(CCO1)C(=O)CO
Rotational constants A, B, C (GHz): 2.67487, 1.20248, 1.03551
Dipole moment mu (Debye): 3.268
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1232.1622
Zero-point vibrational energy (Hartree): 0.156611
Internal energy at 0 K (Hartree): -460.161057
Internal energy at 298.15 K (Hartree): -460.151465
Enthalpy at 298.15 K (Hartree): -460.150521
Free energy at 298.15 K (Hartree): -460.196355
Heat capacity at 298.15 K (cal/mol K): 34.547
Atomization energy at 0 K (kcal/mol): -1809.7096006221
Atomization energy at 298.15 K (kcal/mol): -1820.576801484
Atomization enthalpy at 298.15 K (kcal/mol): -1831.2457095021
Atomization free energy at 298.15 K (kcal/mol): -1682.092467783