Molecule SMILES: CC1CCC2OC1C2O
Rotational constants A, B, C (GHz): 2.38029, 1.56438, 1.22348
Dipole moment mu (Debye): 1.3607
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1119.2288
Zero-point vibrational energy (Hartree): 0.184211
Internal energy at 0 K (Hartree): -424.220504
Internal energy at 298.15 K (Hartree): -424.212332
Enthalpy at 298.15 K (Hartree): -424.211388
Free energy at 298.15 K (Hartree): -424.252739
Heat capacity at 298.15 K (cal/mol K): 32.889
Atomization energy at 0 K (kcal/mol): -1983.3463609941
Atomization energy at 298.15 K (kcal/mol): -1996.8823576331
Atomization enthalpy at 298.15 K (kcal/mol): -2008.737257661
Atomization free energy at 298.15 K (kcal/mol): -1840.6922299881