Molecule SMILES: O=C1CCC11C2COC12
Rotational constants A, B, C (GHz): 3.06078, 1.54093, 1.21919
Dipole moment mu (Debye): 3.7143
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1035.6237
Zero-point vibrational energy (Hartree): 0.135444
Internal energy at 0 K (Hartree): -421.782245
Internal energy at 298.15 K (Hartree): -421.774612
Enthalpy at 298.15 K (Hartree): -421.773668
Free energy at 298.15 K (Hartree): -421.814707
Heat capacity at 298.15 K (cal/mol K): 29.033
Atomization energy at 0 K (kcal/mol): -1709.0201339911
Atomization energy at 298.15 K (kcal/mol): -1719.3401470051
Atomization enthalpy at 298.15 K (kcal/mol): -1728.823063013
Atomization free energy at 298.15 K (kcal/mol): -1593.2503710721