Molecule SMILES: C1CC23COC4C2C1C34
Rotational constants A, B, C (GHz): 3.71093, 1.81597, 1.4644
Dipole moment mu (Debye): 1.7649
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0944
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 917.9975
Zero-point vibrational energy (Hartree): 0.163332
Internal energy at 0 K (Hartree): -385.855202
Internal energy at 298.15 K (Hartree): -385.849128
Enthalpy at 298.15 K (Hartree): -385.848184
Free energy at 298.15 K (Hartree): -385.885251
Heat capacity at 298.15 K (cal/mol K): 26.448
Atomization energy at 0 K (kcal/mol): -1891.1345409531
Atomization energy at 298.15 K (kcal/mol): -1904.2105734951
Atomization enthalpy at 298.15 K (kcal/mol): -1914.879481513
Atomization free energy at 298.15 K (kcal/mol): -1760.735660717