Molecule SMILES: OC1C2CC3(COC13)C2
Rotational constants A, B, C (GHz): 2.74034, 1.74286, 1.35544
Dipole moment mu (Debye): 0.653
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 988.7273
Zero-point vibrational energy (Hartree): 0.161076
Internal energy at 0 K (Hartree): -422.953228
Internal energy at 298.15 K (Hartree): -422.946098
Enthalpy at 298.15 K (Hartree): -422.945154
Free energy at 298.15 K (Hartree): -422.984352
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1815.9708854241
Atomization energy at 298.15 K (kcal/mol): -1828.383640953
Atomization enthalpy at 298.15 K (kcal/mol): -1839.052548971
Atomization free energy at 298.15 K (kcal/mol): -1685.990553691