Molecule SMILES: C1OC23C4C2C2C4C32O1
Rotational constants A, B, C (GHz): 3.6733, 1.99042, 1.62929
Dipole moment mu (Debye): 0.7973
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 817.5742
Zero-point vibrational energy (Hartree): 0.113031
Internal energy at 0 K (Hartree): -420.463357
Internal energy at 298.15 K (Hartree): -420.457351
Enthalpy at 298.15 K (Hartree): -420.456406
Free energy at 298.15 K (Hartree): -420.493484
Heat capacity at 298.15 K (cal/mol K): 25.02
Atomization energy at 0 K (kcal/mol): -1509.257663913
Atomization energy at 298.15 K (kcal/mol): -1518.8215285821
Atomization enthalpy at 298.15 K (kcal/mol): -1527.117825071
Atomization free energy at 298.15 K (kcal/mol): -1405.3936292511