Molecule SMILES: C1CC1(C(=O)CO)O
Rotational constants A, B, C (GHz): 3.94324, 1.45177, 1.17042
Dipole moment mu (Debye): 3.1869
Isotropic polarizability alpha (Bohr^3): 62.27
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1012.9176
Zero-point vibrational energy (Hartree): 0.128085
Internal energy at 0 K (Hartree): -420.874041
Internal energy at 298.15 K (Hartree): -420.865692
Enthalpy at 298.15 K (Hartree): -420.864748
Free energy at 298.15 K (Hartree): -420.906903
Heat capacity at 298.15 K (cal/mol K): 30.806
Atomization energy at 0 K (kcal/mol): -1533.79514834
Atomization energy at 298.15 K (kcal/mol): -1542.7760571481
Atomization enthalpy at 298.15 K (kcal/mol): -1551.6666046601
Atomization free energy at 298.15 K (kcal/mol): -1427.147483754