Molecule SMILES: COC12CC1OCCC2
Rotational constants A, B, C (GHz): 3.10968, 1.29671, 1.08669
Dipole moment mu (Debye): 1.9461
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1192.682
Zero-point vibrational energy (Hartree): 0.182966
Internal energy at 0 K (Hartree): -424.204016
Internal energy at 298.15 K (Hartree): -424.195403
Enthalpy at 298.15 K (Hartree): -424.194459
Free energy at 298.15 K (Hartree): -424.237039
Heat capacity at 298.15 K (cal/mol K): 33.377
Atomization energy at 0 K (kcal/mol): -1972.9999926021
Atomization energy at 298.15 K (kcal/mol): -1986.259257772
Atomization enthalpy at 298.15 K (kcal/mol): -1998.1141578
Atomization free energy at 298.15 K (kcal/mol): -1830.8403386881