Molecule SMILES: CC1CC(O)C1(C)O
Rotational constants A, B, C (GHz): 2.57518, 1.81976, 1.4641
Dipole moment mu (Debye): 1.6375
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 976.6513
Zero-point vibrational energy (Hartree): 0.174903
Internal energy at 0 K (Hartree): -386.135439
Internal energy at 298.15 K (Hartree): -386.126268
Enthalpy at 298.15 K (Hartree): -386.125324
Free energy at 298.15 K (Hartree): -386.168207
Heat capacity at 298.15 K (cal/mol K): 35.142
Atomization energy at 0 K (kcal/mol): -1833.8153588571
Atomization energy at 298.15 K (kcal/mol): -1845.835293752
Atomization enthalpy at 298.15 K (kcal/mol): -1857.097825284
Atomization free energy at 298.15 K (kcal/mol): -1700.622808553