Molecule SMILES: COC12CC3C(CC1)C23
Rotational constants A, B, C (GHz): 3.16527, 1.49096, 1.27749
Dipole moment mu (Debye): 0.8678
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1077.2358
Zero-point vibrational energy (Hartree): 0.18412
Internal energy at 0 K (Hartree): -387.063385
Internal energy at 298.15 K (Hartree): -387.055531
Enthalpy at 298.15 K (Hartree): -387.054587
Free energy at 298.15 K (Hartree): -387.095421
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -2021.428627186
Atomization energy at 298.15 K (kcal/mol): -2035.1647991961
Atomization enthalpy at 298.15 K (kcal/mol): -2047.019699224
Atomization free energy at 298.15 K (kcal/mol): -1878.9056455611