Molecule SMILES: CC1CC23CCC2OC13
Rotational constants A, B, C (GHz): 3.39493, 1.46093, 1.21356
Dipole moment mu (Debye): 1.5885
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1102.3903
Zero-point vibrational energy (Hartree): 0.183278
Internal energy at 0 K (Hartree): -387.045725
Internal energy at 298.15 K (Hartree): -387.037726
Enthalpy at 298.15 K (Hartree): -387.036781
Free energy at 298.15 K (Hartree): -387.078109
Heat capacity at 298.15 K (cal/mol K): 31.866
Atomization energy at 0 K (kcal/mol): -2010.3468182461
Atomization energy at 298.15 K (kcal/mol): -2023.9920014511
Atomization enthalpy at 298.15 K (kcal/mol): -2035.84627397
Atomization free energy at 298.15 K (kcal/mol): -1868.0422097531