Molecule SMILES: C1CC1OC1C2CCC12
Rotational constants A, B, C (GHz): 3.65701, 1.07497, 1.03152
Dipole moment mu (Debye): 1.0416
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1276.0251
Zero-point vibrational energy (Hartree): 0.182851
Internal energy at 0 K (Hartree): -387.029609
Internal energy at 298.15 K (Hartree): -387.021287
Enthalpy at 298.15 K (Hartree): -387.020343
Free energy at 298.15 K (Hartree): -387.063136
Heat capacity at 298.15 K (cal/mol K): 32.337
Atomization energy at 0 K (kcal/mol): -2000.233883202
Atomization energy at 298.15 K (kcal/mol): -2013.676381
Atomization enthalpy at 298.15 K (kcal/mol): -2025.531281028
Atomization free energy at 298.15 K (kcal/mol): -1858.646517496