Molecule SMILES: c1c(oc(=O)o1)C2CC2
Rotational constants A, B, C (GHz): 4.15202, 1.11936, 0.94762
Dipole moment mu (Debye): 4.935
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1201.1488
Zero-point vibrational energy (Hartree): 0.113214
Internal energy at 0 K (Hartree): -457.801382
Internal energy at 298.15 K (Hartree): -457.794033
Enthalpy at 298.15 K (Hartree): -457.793089
Free energy at 298.15 K (Hartree): -457.833802
Heat capacity at 298.15 K (cal/mol K): 27.546
Atomization energy at 0 K (kcal/mol): -1584.6955408751
Atomization energy at 298.15 K (kcal/mol): -1593.416033448
Atomization enthalpy at 298.15 K (kcal/mol): -1601.712957446
Atomization free energy at 298.15 K (kcal/mol): -1482.0143606781