Molecule SMILES: O=C1COC2CC1C2
Rotational constants A, B, C (GHz): 3.49119, 2.23831, 1.74748
Dipole moment mu (Debye): 2.506
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 776.3334
Zero-point vibrational energy (Hartree): 0.132111
Internal energy at 0 K (Hartree): -383.742024
Internal energy at 298.15 K (Hartree): -383.735544
Enthalpy at 298.15 K (Hartree): -383.7346
Free energy at 298.15 K (Hartree): -383.772917
Heat capacity at 298.15 K (cal/mol K): 25.153
Atomization energy at 0 K (kcal/mol): -1587.6291454501
Atomization energy at 298.15 K (kcal/mol): -1597.783496088
Atomization enthalpy at 298.15 K (kcal/mol): -1606.6740436
Atomization free energy at 298.15 K (kcal/mol): -1480.0019393151