Molecule SMILES: C1CC11C2CC1O2
Rotational constants A, B, C (GHz): 5.74522, 2.53707, 2.23553
Dipole moment mu (Debye): 1.8818
Isotropic polarizability alpha (Bohr^3): 61.56
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 637.5547
Zero-point vibrational energy (Hartree): 0.125333
Internal energy at 0 K (Hartree): -308.419735
Internal energy at 298.15 K (Hartree): -308.414033
Enthalpy at 298.15 K (Hartree): -308.413088
Free energy at 298.15 K (Hartree): -308.448888
Heat capacity at 298.15 K (cal/mol K): 22.845
Atomization energy at 0 K (kcal/mol): -1425.91380106
Atomization energy at 298.15 K (kcal/mol): -1435.6678009561
Atomization enthalpy at 298.15 K (kcal/mol): -1443.965352463
Atomization free energy at 298.15 K (kcal/mol): -1326.5778713421