Molecule SMILES: COC1CC2(O)CC12
Rotational constants A, B, C (GHz): 5.26806, 1.31275, 1.19287
Dipole moment mu (Debye): 1.3026
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1043.0844
Zero-point vibrational energy (Hartree): 0.152621
Internal energy at 0 K (Hartree): -384.893629
Internal energy at 298.15 K (Hartree): -384.885503
Enthalpy at 298.15 K (Hartree): -384.884559
Free energy at 298.15 K (Hartree): -384.925941
Heat capacity at 298.15 K (cal/mol K): 30.545
Atomization energy at 0 K (kcal/mol): -1682.420027481
Atomization energy at 298.15 K (kcal/mol): -1693.318603793
Atomization enthalpy at 298.15 K (kcal/mol): -1703.395143315
Atomization free energy at 298.15 K (kcal/mol): -1562.312294845