Molecule SMILES: C1C2C3C4C3C1OC24
Rotational constants A, B, C (GHz): 3.58678, 3.05116, 2.74239
Dipole moment mu (Debye): 1.5362
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3408
Electronic spatial extent r2 (Bohr^2): 623.3972
Zero-point vibrational energy (Hartree): 0.134695
Internal energy at 0 K (Hartree): -346.578608
Internal energy at 298.15 K (Hartree): -346.573834
Enthalpy at 298.15 K (Hartree): -346.57289
Free energy at 298.15 K (Hartree): -346.607102
Heat capacity at 298.15 K (cal/mol K): 21.5
Atomization energy at 0 K (kcal/mol): -1621.759987469
Atomization energy at 298.15 K (kcal/mol): -1632.98549597
Atomization enthalpy at 298.15 K (kcal/mol): -1641.876043482
Atomization free energy at 298.15 K (kcal/mol): -1512.8834109151