Molecule SMILES: O=C1CC23CC12COC3
Rotational constants A, B, C (GHz): 3.03875, 1.61237, 1.40266
Dipole moment mu (Debye): 2.5627
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 958.2671
Zero-point vibrational energy (Hartree): 0.137433
Internal energy at 0 K (Hartree): -421.806868
Internal energy at 298.15 K (Hartree): -421.799807
Enthalpy at 298.15 K (Hartree): -421.798863
Free energy at 298.15 K (Hartree): -421.838318
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1724.4712880981
Atomization energy at 298.15 K (kcal/mol): -1735.15023626
Atomization enthalpy at 298.15 K (kcal/mol): -1744.633152268
Atomization free energy at 298.15 K (kcal/mol): -1608.066486071