Molecule SMILES: O=CC1OCC=C1C=O
Rotational constants A, B, C (GHz): 2.2652, 1.60368, 1.07355
Dipole moment mu (Debye): 3.8185
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0795
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1092.2384
Zero-point vibrational energy (Hartree): 0.110763
Internal energy at 0 K (Hartree): -457.777476
Internal energy at 298.15 K (Hartree): -457.769202
Enthalpy at 298.15 K (Hartree): -457.768258
Free energy at 298.15 K (Hartree): -457.811265
Heat capacity at 298.15 K (cal/mol K): 28.787
Atomization energy at 0 K (kcal/mol): -1569.6943107211
Atomization energy at 298.15 K (kcal/mol): -1577.8343574691
Atomization enthalpy at 298.15 K (kcal/mol): -1586.131281467
Atomization free energy at 298.15 K (kcal/mol): -1467.872190345