Molecule SMILES: C1C2C3C2C2C1OC32
Rotational constants A, B, C (GHz): 3.60686, 3.04185, 2.42772
Dipole moment mu (Debye): 1.8568
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 646.4239
Zero-point vibrational energy (Hartree): 0.134063
Internal energy at 0 K (Hartree): -346.558466
Internal energy at 298.15 K (Hartree): -346.553449
Enthalpy at 298.15 K (Hartree): -346.552504
Free energy at 298.15 K (Hartree): -346.58719
Heat capacity at 298.15 K (cal/mol K): 22.075
Atomization energy at 0 K (kcal/mol): -1609.1207011911
Atomization energy at 298.15 K (kcal/mol): -1620.1937250051
Atomization enthalpy at 298.15 K (kcal/mol): -1629.083645008
Atomization free energy at 298.15 K (kcal/mol): -1500.3884517071