Molecule SMILES: COC1CC2OC1C2C
Rotational constants A, B, C (GHz): 3.29717, 1.17654, 1.05815
Dipole moment mu (Debye): 1.6185
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1247.7779
Zero-point vibrational energy (Hartree): 0.182696
Internal energy at 0 K (Hartree): -424.196616
Internal energy at 298.15 K (Hartree): -424.187988
Enthalpy at 298.15 K (Hartree): -424.187044
Free energy at 298.15 K (Hartree): -424.229784
Heat capacity at 298.15 K (cal/mol K): 33.11
Atomization energy at 0 K (kcal/mol): -1968.3564260021
Atomization energy at 298.15 K (kcal/mol): -1981.6062785371
Atomization enthalpy at 298.15 K (kcal/mol): -1993.461178565
Atomization free energy at 298.15 K (kcal/mol): -1826.2877608931