Molecule SMILES: OC1CC2(C1)C1CC2C1
Rotational constants A, B, C (GHz): 4.29578, 1.09318, 1.00219
Dipole moment mu (Debye): 1.3282
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1245.0249
Zero-point vibrational energy (Hartree): 0.183645
Internal energy at 0 K (Hartree): -387.023592
Internal energy at 298.15 K (Hartree): -387.015734
Enthalpy at 298.15 K (Hartree): -387.01479
Free energy at 298.15 K (Hartree): -387.055853
Heat capacity at 298.15 K (cal/mol K): 32.07
Atomization energy at 0 K (kcal/mol): -1996.4581615491
Atomization energy at 298.15 K (kcal/mol): -2010.1918235231
Atomization enthalpy at 298.15 K (kcal/mol): -2022.046723551
Atomization free energy at 298.15 K (kcal/mol): -1854.076369449