Molecule SMILES: O=C1OC2C3CC2(C3)O1
Rotational constants A, B, C (GHz): 4.39294, 1.47075, 1.35398
Dipole moment mu (Debye): 5.0358
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2955
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 932.7648
Zero-point vibrational energy (Hartree): 0.1145
Internal energy at 0 K (Hartree): -457.725916
Internal energy at 298.15 K (Hartree): -457.719852
Enthalpy at 298.15 K (Hartree): -457.718908
Free energy at 298.15 K (Hartree): -457.75629
Heat capacity at 298.15 K (cal/mol K): 24.986
Atomization energy at 0 K (kcal/mol): -1537.3399466811
Atomization energy at 298.15 K (kcal/mol): -1546.8667883191
Atomization enthalpy at 298.15 K (kcal/mol): -1555.163712317
Atomization free energy at 298.15 K (kcal/mol): -1433.37488307