Molecule SMILES: COC12C3C1C1CC3C21
Rotational constants A, B, C (GHz): 4.29686, 1.33754, 1.27993
Dipole moment mu (Debye): 1.0722
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1056.2658
Zero-point vibrational energy (Hartree): 0.15998
Internal energy at 0 K (Hartree): -385.80155
Internal energy at 298.15 K (Hartree): -385.794267
Enthalpy at 298.15 K (Hartree): -385.793322
Free energy at 298.15 K (Hartree): -385.833283
Heat capacity at 298.15 K (cal/mol K): 29.294
Atomization energy at 0 K (kcal/mol): -1857.4674280851
Atomization energy at 298.15 K (kcal/mol): -1869.7848022461
Atomization enthalpy at 298.15 K (kcal/mol): -1880.453082755
Atomization free energy at 298.15 K (kcal/mol): -1728.125273005