Molecule SMILES: CC1C(C)C1(CO)CO
Rotational constants A, B, C (GHz): 2.06847, 1.21946, 1.11166
Dipole moment mu (Debye): 2.4299
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1298.2797
Zero-point vibrational energy (Hartree): 0.204403
Internal energy at 0 K (Hartree): -425.410591
Internal energy at 298.15 K (Hartree): -425.399873
Enthalpy at 298.15 K (Hartree): -425.398929
Free energy at 298.15 K (Hartree): -425.445939
Heat capacity at 298.15 K (cal/mol K): 39.636
Atomization energy at 0 K (kcal/mol): -2102.2850443631
Atomization energy at 298.15 K (kcal/mol): -2116.0005085761
Atomization enthalpy at 298.15 K (kcal/mol): -2129.0414006141
Atomization free energy at 298.15 K (kcal/mol): -1948.2133871021