Molecule SMILES: O=C1OC2C3CC2C1O3
Rotational constants A, B, C (GHz): 3.96008, 1.66287, 1.53438
Dipole moment mu (Debye): 4.7953
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 863.7426
Zero-point vibrational energy (Hartree): 0.115599
Internal energy at 0 K (Hartree): -457.775232
Internal energy at 298.15 K (Hartree): -457.769437
Enthalpy at 298.15 K (Hartree): -457.768493
Free energy at 298.15 K (Hartree): -457.805309
Heat capacity at 298.15 K (cal/mol K): 24.091
Atomization energy at 0 K (kcal/mol): -1568.2861805251
Atomization energy at 298.15 K (kcal/mol): -1577.9818220841
Atomization enthalpy at 298.15 K (kcal/mol): -1586.278746082
Atomization free energy at 298.15 K (kcal/mol): -1464.1347467411