Molecule SMILES: CC1(O)C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.70811, 2.07927, 1.98495
Dipole moment mu (Debye): 1.8846
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 827.449
Zero-point vibrational energy (Hartree): 0.15289
Internal energy at 0 K (Hartree): -384.890758
Internal energy at 298.15 K (Hartree): -384.882921
Enthalpy at 298.15 K (Hartree): -384.881976
Free energy at 298.15 K (Hartree): -384.922071
Heat capacity at 298.15 K (cal/mol K): 31.27
Atomization energy at 0 K (kcal/mol): -1680.6184491421
Atomization energy at 298.15 K (kcal/mol): -1691.698375555
Atomization enthalpy at 298.15 K (kcal/mol): -1701.774287568
Atomization free energy at 298.15 K (kcal/mol): -1559.883835015