Molecule SMILES: C1CC1(CO)C(=O)CO
Rotational constants A, B, C (GHz): 2.191, 1.33094, 0.94029
Dipole moment mu (Debye): 3.812
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1270.6652
Zero-point vibrational energy (Hartree): 0.157351
Internal energy at 0 K (Hartree): -460.160148
Internal energy at 298.15 K (Hartree): -460.150545
Enthalpy at 298.15 K (Hartree): -460.1496
Free energy at 298.15 K (Hartree): -460.194911
Heat capacity at 298.15 K (cal/mol K): 35.323
Atomization energy at 0 K (kcal/mol): -1809.1391949411
Atomization energy at 298.15 K (kcal/mol): -1819.9994932041
Atomization enthalpy at 298.15 K (kcal/mol): -1830.6677737131
Atomization free energy at 298.15 K (kcal/mol): -1681.186344787