Molecule SMILES: O=C1CC2OC1C21CC1
Rotational constants A, B, C (GHz): 2.96152, 1.53149, 1.355
Dipole moment mu (Debye): 3.116
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 997.9417
Zero-point vibrational energy (Hartree): 0.13633
Internal energy at 0 K (Hartree): -421.795323
Internal energy at 298.15 K (Hartree): -421.78816
Enthalpy at 298.15 K (Hartree): -421.787216
Free energy at 298.15 K (Hartree): -421.826879
Heat capacity at 298.15 K (cal/mol K): 28.615
Atomization energy at 0 K (kcal/mol): -1717.2266966931
Atomization energy at 298.15 K (kcal/mol): -1727.8416389371
Atomization enthalpy at 298.15 K (kcal/mol): -1737.324554945
Atomization free energy at 298.15 K (kcal/mol): -1600.88841062