Molecule SMILES: COC12C3C4C3C1CC24
Rotational constants A, B, C (GHz): 3.24111, 1.68932, 1.46004
Dipole moment mu (Debye): 0.8936
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 964.2617
Zero-point vibrational energy (Hartree): 0.160029
Internal energy at 0 K (Hartree): -385.803444
Internal energy at 298.15 K (Hartree): -385.796257
Enthalpy at 298.15 K (Hartree): -385.795313
Free energy at 298.15 K (Hartree): -385.834898
Heat capacity at 298.15 K (cal/mol K): 29.342
Atomization energy at 0 K (kcal/mol): -1858.6559301311
Atomization energy at 298.15 K (kcal/mol): -1871.0335451561
Atomization enthalpy at 298.15 K (kcal/mol): -1881.702453174
Atomization free energy at 298.15 K (kcal/mol): -1729.13870004