Molecule SMILES: CC1CC1(O)C(=O)CO
Rotational constants A, B, C (GHz): 3.30666, 0.98834, 0.87706
Dipole moment mu (Debye): 3.5448
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1379.3504
Zero-point vibrational energy (Hartree): 0.155491
Internal energy at 0 K (Hartree): -460.156524
Internal energy at 298.15 K (Hartree): -460.146328
Enthalpy at 298.15 K (Hartree): -460.145384
Free energy at 298.15 K (Hartree): -460.191714
Heat capacity at 298.15 K (cal/mol K): 36.969
Atomization energy at 0 K (kcal/mol): -1806.8651023251
Atomization energy at 298.15 K (kcal/mol): -1817.353287751
Atomization enthalpy at 298.15 K (kcal/mol): -1828.022195769
Atomization free energy at 298.15 K (kcal/mol): -1679.180198514