Molecule SMILES: COC1C2CC1OC2
Rotational constants A, B, C (GHz): 4.55907, 1.55078, 1.49538
Dipole moment mu (Debye): 0.9742
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 921.7802
Zero-point vibrational energy (Hartree): 0.154866
Internal energy at 0 K (Hartree): -384.899054
Internal energy at 298.15 K (Hartree): -384.891937
Enthalpy at 298.15 K (Hartree): -384.890993
Free energy at 298.15 K (Hartree): -384.930425
Heat capacity at 298.15 K (cal/mol K): 27.349
Atomization energy at 0 K (kcal/mol): -1685.824263806
Atomization energy at 298.15 K (kcal/mol): -1697.3559966991
Atomization enthalpy at 298.15 K (kcal/mol): -1707.432536221
Atomization free energy at 298.15 K (kcal/mol): -1565.1260452011