Molecule SMILES: OC12CC3CCC1CC23
Rotational constants A, B, C (GHz): 2.63545, 1.81177, 1.59503
Dipole moment mu (Debye): 1.3673
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 962.1522
Zero-point vibrational energy (Hartree): 0.185528
Internal energy at 0 K (Hartree): -387.076354
Internal energy at 298.15 K (Hartree): -387.069141
Enthalpy at 298.15 K (Hartree): -387.068197
Free energy at 298.15 K (Hartree): -387.107249
Heat capacity at 298.15 K (cal/mol K): 30.999
Atomization energy at 0 K (kcal/mol): -2029.566791407
Atomization energy at 298.15 K (kcal/mol): -2043.7051966861
Atomization enthalpy at 298.15 K (kcal/mol): -2055.560096714
Atomization free energy at 298.15 K (kcal/mol): -1886.3278220131