Molecule SMILES: O=C1OCCCC2CC12
Rotational constants A, B, C (GHz): 2.39075, 1.7168, 1.15184
Dipole moment mu (Debye): 4.4224
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1087.1208
Zero-point vibrational energy (Hartree): 0.161548
Internal energy at 0 K (Hartree): -423.052281
Internal energy at 298.15 K (Hartree): -423.044459
Enthalpy at 298.15 K (Hartree): -423.043515
Free energy at 298.15 K (Hartree): -423.085104
Heat capacity at 298.15 K (cal/mol K): 30.285
Atomization energy at 0 K (kcal/mol): -1878.1275344011
Atomization energy at 298.15 K (kcal/mol): -1890.1060537021
Atomization enthalpy at 298.15 K (kcal/mol): -1900.77496172
Atomization free energy at 298.15 K (kcal/mol): -1749.213340459