Molecule SMILES: CCC1CC11CC(O)C1
Rotational constants A, B, C (GHz): 4.30324, 0.77773, 0.73418
Dipole moment mu (Debye): 1.4929
Isotropic polarizability alpha (Bohr^3): 87.03
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1648.1296
Zero-point vibrational energy (Hartree): 0.204764
Internal energy at 0 K (Hartree): -388.269489
Internal energy at 298.15 K (Hartree): -388.25972
Enthalpy at 298.15 K (Hartree): -388.258775
Free energy at 298.15 K (Hartree): -388.304309
Heat capacity at 298.15 K (cal/mol K): 37.237
Atomization energy at 0 K (kcal/mol): -2150.4181222081
Atomization energy at 298.15 K (kcal/mol): -2164.7297199711
Atomization enthalpy at 298.15 K (kcal/mol): -2177.7699845
Atomization free energy at 298.15 K (kcal/mol): -1996.2711638671