Molecule SMILES: C1COC2(C1=O)CC2
Rotational constants A, B, C (GHz): 3.05394, 2.33807, 1.52706
Dipole moment mu (Debye): 1.867
Isotropic polarizability alpha (Bohr^3): 65.72
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 838.5443
Zero-point vibrational energy (Hartree): 0.130588
Internal energy at 0 K (Hartree): -383.751312
Internal energy at 298.15 K (Hartree): -383.744266
Enthalpy at 298.15 K (Hartree): -383.743322
Free energy at 298.15 K (Hartree): -383.782621
Heat capacity at 298.15 K (cal/mol K): 26.863
Atomization energy at 0 K (kcal/mol): -1593.457449042
Atomization energy at 298.15 K (kcal/mol): -1603.256629586
Atomization enthalpy at 298.15 K (kcal/mol): -1612.147177098
Atomization free energy at 298.15 K (kcal/mol): -1486.091286651