Molecule SMILES: CCC1CC(O)C1
Rotational constants A, B, C (GHz): 6.6949, 1.36325, 1.25272
Dipole moment mu (Debye): 1.3826
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1004.381
Zero-point vibrational energy (Hartree): 0.171229
Internal energy at 0 K (Hartree): -310.912991
Internal energy at 298.15 K (Hartree): -310.905014
Enthalpy at 298.15 K (Hartree): -310.90407
Free energy at 298.15 K (Hartree): -310.945115
Heat capacity at 298.15 K (cal/mol K): 29.583
Atomization energy at 0 K (kcal/mol): -1734.751140536
Atomization energy at 298.15 K (kcal/mol): -1746.631768433
Atomization enthalpy at 298.15 K (kcal/mol): -1757.301931469
Atomization free energy at 298.15 K (kcal/mol): -1610.537616513