Molecule SMILES: C1CC1C(CO)CO
Rotational constants A, B, C (GHz): 2.37494, 1.56857, 1.02736
Dipole moment mu (Debye): 2.0249
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1168.4014
Zero-point vibrational energy (Hartree): 0.175779
Internal energy at 0 K (Hartree): -386.112427
Internal energy at 298.15 K (Hartree): -386.102915
Enthalpy at 298.15 K (Hartree): -386.101971
Free energy at 298.15 K (Hartree): -386.147032
Heat capacity at 298.15 K (cal/mol K): 34.172
Atomization energy at 0 K (kcal/mol): -1819.3751217491
Atomization energy at 298.15 K (kcal/mol): -1831.1810760751
Atomization enthalpy at 298.15 K (kcal/mol): -1842.443607607
Atomization free energy at 298.15 K (kcal/mol): -1687.335305478