Molecule SMILES: OC1C2CC1(O)CCC2
Rotational constants A, B, C (GHz): 2.4849, 1.70112, 1.27843
Dipole moment mu (Debye): 2.5189
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1059.346
Zero-point vibrational energy (Hartree): 0.184329
Internal energy at 0 K (Hartree): -424.228569
Internal energy at 298.15 K (Hartree): -424.220399
Enthalpy at 298.15 K (Hartree): -424.219455
Free energy at 298.15 K (Hartree): -424.260479
Heat capacity at 298.15 K (cal/mol K): 33.616
Atomization energy at 0 K (kcal/mol): -1988.407221079
Atomization energy at 298.15 K (kcal/mol): -2001.9444727361
Atomization enthalpy at 298.15 K (kcal/mol): -2013.799372764
Atomization free energy at 298.15 K (kcal/mol): -1845.549149648