Molecule SMILES: CC1CC(C)(O)CCO1
Rotational constants A, B, C (GHz): 2.45791, 1.28724, 1.06652
Dipole moment mu (Debye): 1.7995
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1263.7103
Zero-point vibrational energy (Hartree): 0.205184
Internal energy at 0 K (Hartree): -425.448041
Internal energy at 298.15 K (Hartree): -425.438521
Enthalpy at 298.15 K (Hartree): -425.437577
Free energy at 298.15 K (Hartree): -425.481417
Heat capacity at 298.15 K (cal/mol K): 37.657
Atomization energy at 0 K (kcal/mol): -2125.7852564131
Atomization energy at 298.15 K (kcal/mol): -2140.252476408
Atomization enthalpy at 298.15 K (kcal/mol): -2153.293368446
Atomization free energy at 298.15 K (kcal/mol): -1970.4761514041