Molecule SMILES: CC1(CC1)C(CO)CO
Rotational constants A, B, C (GHz): 1.76082, 1.44515, 1.02252
Dipole moment mu (Debye): 2.1057
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1303.5415
Zero-point vibrational energy (Hartree): 0.204208
Internal energy at 0 K (Hartree): -425.398779
Internal energy at 298.15 K (Hartree): -425.388233
Enthalpy at 298.15 K (Hartree): -425.387289
Free energy at 298.15 K (Hartree): -425.434087
Heat capacity at 298.15 K (cal/mol K): 39.565
Atomization energy at 0 K (kcal/mol): -2094.8729080551
Atomization energy at 298.15 K (kcal/mol): -2108.6963038161
Atomization enthalpy at 298.15 K (kcal/mol): -2121.7371958541
Atomization free energy at 298.15 K (kcal/mol): -1940.776150434