Molecule SMILES: CC(C)(O)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.04358, 1.53569, 1.24429
Dipole moment mu (Debye): 2.7734
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1175.2422
Zero-point vibrational energy (Hartree): 0.2029
Internal energy at 0 K (Hartree): -425.413264
Internal energy at 298.15 K (Hartree): -425.402883
Enthalpy at 298.15 K (Hartree): -425.401939
Free energy at 298.15 K (Hartree): -425.447195
Heat capacity at 298.15 K (cal/mol K): 41.111
Atomization energy at 0 K (kcal/mol): -2103.9623759201
Atomization energy at 298.15 K (kcal/mol): -2117.889310666
Atomization enthalpy at 298.15 K (kcal/mol): -2130.930202704
Atomization free energy at 298.15 K (kcal/mol): -1949.0015384061