Molecule SMILES: OC12CC3C(C1)C3CC2
Rotational constants A, B, C (GHz): 2.69337, 1.7854, 1.5203
Dipole moment mu (Debye): 1.3991
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 974.0777
Zero-point vibrational energy (Hartree): 0.186244
Internal energy at 0 K (Hartree): -387.11224
Internal energy at 298.15 K (Hartree): -387.10495
Enthalpy at 298.15 K (Hartree): -387.104006
Free energy at 298.15 K (Hartree): -387.143376
Heat capacity at 298.15 K (cal/mol K): 30.983
Atomization energy at 0 K (kcal/mol): -2052.085579381
Atomization energy at 298.15 K (kcal/mol): -2066.1756664671
Atomization enthalpy at 298.15 K (kcal/mol): -2078.030566495
Atomization free energy at 298.15 K (kcal/mol): -1908.9978396561