Molecule SMILES: CC1OC2C1CC21CC1
Rotational constants A, B, C (GHz): 4.12323, 1.14906, 1.04359
Dipole moment mu (Debye): 1.5559
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1239.2994
Zero-point vibrational energy (Hartree): 0.182476
Internal energy at 0 K (Hartree): -387.048696
Internal energy at 298.15 K (Hartree): -387.040357
Enthalpy at 298.15 K (Hartree): -387.039412
Free energy at 298.15 K (Hartree): -387.081707
Heat capacity at 298.15 K (cal/mol K): 32.754
Atomization energy at 0 K (kcal/mol): -2012.2111474851
Atomization energy at 298.15 K (kcal/mol): -2025.64297763
Atomization enthalpy at 298.15 K (kcal/mol): -2037.497250149
Atomization free energy at 298.15 K (kcal/mol): -1870.299987135