Molecule SMILES: C1CC(O1)C1C2CCC12
Rotational constants A, B, C (GHz): 3.93658, 1.03766, 0.98484
Dipole moment mu (Debye): 1.6387
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1302.6327
Zero-point vibrational energy (Hartree): 0.184132
Internal energy at 0 K (Hartree): -387.035994
Internal energy at 298.15 K (Hartree): -387.027888
Enthalpy at 298.15 K (Hartree): -387.026943
Free energy at 298.15 K (Hartree): -387.069569
Heat capacity at 298.15 K (cal/mol K): 31.077
Atomization energy at 0 K (kcal/mol): -2004.2405281671
Atomization energy at 298.15 K (kcal/mol): -2017.818567909
Atomization enthalpy at 298.15 K (kcal/mol): -2029.672840428
Atomization free energy at 298.15 K (kcal/mol): -1862.683282893