Molecule SMILES: O=C1COC23CC12CC3
Rotational constants A, B, C (GHz): 2.67093, 1.8411, 1.43903
Dipole moment mu (Debye): 2.2959
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 942.8397
Zero-point vibrational energy (Hartree): 0.136686
Internal energy at 0 K (Hartree): -421.796702
Internal energy at 298.15 K (Hartree): -421.78953
Enthalpy at 298.15 K (Hartree): -421.788585
Free energy at 298.15 K (Hartree): -421.82822
Heat capacity at 298.15 K (cal/mol K): 28.498
Atomization energy at 0 K (kcal/mol): -1718.092031604
Atomization energy at 298.15 K (kcal/mol): -1728.701326267
Atomization enthalpy at 298.15 K (kcal/mol): -1738.183614766
Atomization free energy at 298.15 K (kcal/mol): -1601.729900189