Molecule SMILES: OC1C2CC1C1(CC1)C2
Rotational constants A, B, C (GHz): 3.29618, 1.30461, 1.21919
Dipole moment mu (Debye): 1.4491
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1122.8435
Zero-point vibrational energy (Hartree): 0.184081
Internal energy at 0 K (Hartree): -387.059579
Internal energy at 298.15 K (Hartree): -387.05173
Enthalpy at 298.15 K (Hartree): -387.050786
Free energy at 298.15 K (Hartree): -387.091453
Heat capacity at 298.15 K (cal/mol K): 32.415
Atomization energy at 0 K (kcal/mol): -2019.040327932
Atomization energy at 298.15 K (kcal/mol): -2032.779637487
Atomization enthalpy at 298.15 K (kcal/mol): -2044.634537515
Atomization free energy at 298.15 K (kcal/mol): -1876.4156898491