Molecule SMILES: OC12CC3(CCC13)CC2
Rotational constants A, B, C (GHz): 2.9051, 1.55476, 1.41082
Dipole moment mu (Debye): 1.2602
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1030.6861
Zero-point vibrational energy (Hartree): 0.184419
Internal energy at 0 K (Hartree): -387.010036
Internal energy at 298.15 K (Hartree): -387.00256
Enthalpy at 298.15 K (Hartree): -387.001615
Free energy at 298.15 K (Hartree): -387.041209
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1987.9516495451
Atomization energy at 298.15 K (kcal/mol): -2001.925019957
Atomization enthalpy at 298.15 K (kcal/mol): -2013.779292476
Atomization free energy at 298.15 K (kcal/mol): -1844.8871276531