Molecule SMILES: OC12CC1C(C2)C1CC1
Rotational constants A, B, C (GHz): 4.01497, 0.94276, 0.88913
Dipole moment mu (Debye): 1.0831
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1394.1917
Zero-point vibrational energy (Hartree): 0.182349
Internal energy at 0 K (Hartree): -387.042782
Internal energy at 298.15 K (Hartree): -387.034137
Enthalpy at 298.15 K (Hartree): -387.033192
Free energy at 298.15 K (Hartree): -387.0762
Heat capacity at 298.15 K (cal/mol K): 33.991
Atomization energy at 0 K (kcal/mol): -2008.500059259
Atomization energy at 298.15 K (kcal/mol): -2021.73987165
Atomization enthalpy at 298.15 K (kcal/mol): -2033.594144169
Atomization free energy at 298.15 K (kcal/mol): -1866.844295072