Molecule SMILES: COC1CCC2CC1O2
Rotational constants A, B, C (GHz): 3.31508, 1.25915, 1.09344
Dipole moment mu (Debye): 2.4954
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1193.4389
Zero-point vibrational energy (Hartree): 0.184181
Internal energy at 0 K (Hartree): -424.205331
Internal energy at 298.15 K (Hartree): -424.197155
Enthalpy at 298.15 K (Hartree): -424.19621
Free energy at 298.15 K (Hartree): -424.238124
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1973.8251669371
Atomization energy at 298.15 K (kcal/mol): -1987.35865354
Atomization enthalpy at 298.15 K (kcal/mol): -1999.212926059
Atomization free energy at 298.15 K (kcal/mol): -1831.5211859531