Molecule SMILES: OC1C2CC1C1OC21
Rotational constants A, B, C (GHz): 4.18173, 2.01813, 1.88048
Dipole moment mu (Debye): 1.4456
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 754.0512
Zero-point vibrational energy (Hartree): 0.132237
Internal energy at 0 K (Hartree): -383.680112
Internal energy at 298.15 K (Hartree): -383.674071
Enthalpy at 298.15 K (Hartree): -383.673127
Free energy at 298.15 K (Hartree): -383.709827
Heat capacity at 298.15 K (cal/mol K): 25.204
Atomization energy at 0 K (kcal/mol): -1548.7788082421
Atomization energy at 298.15 K (kcal/mol): -1559.208635331
Atomization enthalpy at 298.15 K (kcal/mol): -1568.099182843
Atomization free energy at 298.15 K (kcal/mol): -1440.4123965051