Molecule SMILES: OC12CCC3C(CC1)C23
Rotational constants A, B, C (GHz): 2.34711, 1.91523, 1.54336
Dipole moment mu (Debye): 1.2083
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 980.293
Zero-point vibrational energy (Hartree): 0.185742
Internal energy at 0 K (Hartree): -387.10292
Internal energy at 298.15 K (Hartree): -387.09551
Enthalpy at 298.15 K (Hartree): -387.094566
Free energy at 298.15 K (Hartree): -387.134285
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -2046.237195501
Atomization energy at 298.15 K (kcal/mol): -2060.251981507
Atomization enthalpy at 298.15 K (kcal/mol): -2072.106881535
Atomization free energy at 298.15 K (kcal/mol): -1903.2931553371