Molecule SMILES: C1C2C3OC4C1C4C23
Rotational constants A, B, C (GHz): 3.25519, 3.18318, 2.56378
Dipole moment mu (Debye): 1.3563
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 643.7572
Zero-point vibrational energy (Hartree): 0.134523
Internal energy at 0 K (Hartree): -346.590211
Internal energy at 298.15 K (Hartree): -346.585158
Enthalpy at 298.15 K (Hartree): -346.584214
Free energy at 298.15 K (Hartree): -346.618983
Heat capacity at 298.15 K (cal/mol K): 22.155
Atomization energy at 0 K (kcal/mol): -1629.040974396
Atomization energy at 298.15 K (kcal/mol): -1640.091407886
Atomization enthalpy at 298.15 K (kcal/mol): -1648.981955398
Atomization free energy at 298.15 K (kcal/mol): -1520.338845344