Molecule SMILES: CC(O)COC1CC1O
Rotational constants A, B, C (GHz): 3.22476, 1.03924, 0.87517
Dipole moment mu (Debye): 1.7105
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1386.989
Zero-point vibrational energy (Hartree): 0.180663
Internal energy at 0 K (Hartree): -461.32947
Internal energy at 298.15 K (Hartree): -461.319773
Enthalpy at 298.15 K (Hartree): -461.318828
Free energy at 298.15 K (Hartree): -461.363987
Heat capacity at 298.15 K (cal/mol K): 36.778
Atomization energy at 0 K (kcal/mol): -1915.0476539251
Atomization energy at 298.15 K (kcal/mol): -1927.62607183
Atomization enthalpy at 298.15 K (kcal/mol): -1939.480344349
Atomization free energy at 298.15 K (kcal/mol): -1773.569474785