Molecule SMILES: O=CC1=C2CCC2OC1
Rotational constants A, B, C (GHz): 3.11941, 1.3341, 1.00194
Dipole moment mu (Debye): 3.8439
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1158.887
Zero-point vibrational energy (Hartree): 0.136256
Internal energy at 0 K (Hartree): -421.810525
Internal energy at 298.15 K (Hartree): -421.80281
Enthalpy at 298.15 K (Hartree): -421.801866
Free energy at 298.15 K (Hartree): -421.843078
Heat capacity at 298.15 K (cal/mol K): 28.874
Atomization energy at 0 K (kcal/mol): -1726.7660885111
Atomization energy at 298.15 K (kcal/mol): -1737.0346457871
Atomization enthalpy at 298.15 K (kcal/mol): -1746.517561795
Atomization free energy at 298.15 K (kcal/mol): -1611.0534289111