Molecule SMILES: COCC1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.07683, 0.97994, 0.89808
Dipole moment mu (Debye): 1.3999
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1348.6517
Zero-point vibrational energy (Hartree): 0.157792
Internal energy at 0 K (Hartree): -422.920747
Internal energy at 298.15 K (Hartree): -422.912359
Enthalpy at 298.15 K (Hartree): -422.911415
Free energy at 298.15 K (Hartree): -422.954337
Heat capacity at 298.15 K (cal/mol K): 31.585
Atomization energy at 0 K (kcal/mol): -1795.5887655951
Atomization energy at 298.15 K (kcal/mol): -1807.212114802
Atomization enthalpy at 298.15 K (kcal/mol): -1817.88102282
Atomization free energy at 298.15 K (kcal/mol): -1667.1558710561