Molecule SMILES: CCC1CC(C)(O)CO1
Rotational constants A, B, C (GHz): 3.33095, 1.0311, 0.98564
Dipole moment mu (Debye): 1.8825
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1368.5953
Zero-point vibrational energy (Hartree): 0.204352
Internal energy at 0 K (Hartree): -425.444219
Internal energy at 298.15 K (Hartree): -425.434119
Enthalpy at 298.15 K (Hartree): -425.433174
Free energy at 298.15 K (Hartree): -425.479167
Heat capacity at 298.15 K (cal/mol K): 38.039
Atomization energy at 0 K (kcal/mol): -2123.386917015
Atomization energy at 298.15 K (kcal/mol): -2137.4901817901
Atomization enthalpy at 298.15 K (kcal/mol): -2150.5304463191
Atomization free energy at 298.15 K (kcal/mol): -1969.0642561541