Molecule SMILES: O=C1CC2CC(C2)O1
Rotational constants A, B, C (GHz): 4.07237, 2.02459, 1.7279
Dipole moment mu (Debye): 4.4408
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 785.3545
Zero-point vibrational energy (Hartree): 0.133042
Internal energy at 0 K (Hartree): -383.771973
Internal energy at 298.15 K (Hartree): -383.765887
Enthalpy at 298.15 K (Hartree): -383.764942
Free energy at 298.15 K (Hartree): -383.802105
Heat capacity at 298.15 K (cal/mol K): 24.542
Atomization energy at 0 K (kcal/mol): -1606.4224124911
Atomization energy at 298.15 K (kcal/mol): -1616.824001675
Atomization enthalpy at 298.15 K (kcal/mol): -1625.713921678
Atomization free energy at 298.15 K (kcal/mol): -1498.3176720071