Molecule SMILES: CC1CC2C3OC3C2O1
Rotational constants A, B, C (GHz): 2.90158, 1.57454, 1.54438
Dipole moment mu (Debye): 2.1958
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 977.3682
Zero-point vibrational energy (Hartree): 0.160248
Internal energy at 0 K (Hartree): -422.991272
Internal energy at 298.15 K (Hartree): -422.983786
Enthalpy at 298.15 K (Hartree): -422.982842
Free energy at 298.15 K (Hartree): -423.023378
Heat capacity at 298.15 K (cal/mol K): 29.633
Atomization energy at 0 K (kcal/mol): -1839.8438378201
Atomization energy at 298.15 K (kcal/mol): -1852.0332001451
Atomization enthalpy at 298.15 K (kcal/mol): -1862.702108163
Atomization free energy at 298.15 K (kcal/mol): -1710.479719925