Molecule SMILES: CC1C2CC1(O)C1OC21
Rotational constants A, B, C (GHz): 2.50566, 1.75018, 1.47557
Dipole moment mu (Debye): 2.4149
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 981.9347
Zero-point vibrational energy (Hartree): 0.159359
Internal energy at 0 K (Hartree): -422.974722
Internal energy at 298.15 K (Hartree): -422.966954
Enthalpy at 298.15 K (Hartree): -422.96601
Free energy at 298.15 K (Hartree): -423.006372
Heat capacity at 298.15 K (cal/mol K): 31.63
Atomization energy at 0 K (kcal/mol): -1829.4585638701
Atomization energy at 298.15 K (kcal/mol): -1841.4709686571
Atomization enthalpy at 298.15 K (kcal/mol): -1852.139876675
Atomization free energy at 298.15 K (kcal/mol): -1699.8083018711