Molecule SMILES: O=CC1OC11CCC1=O
Rotational constants A, B, C (GHz): 3.14649, 1.082, 0.98167
Dipole moment mu (Debye): 3.1617
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1213.2362
Zero-point vibrational energy (Hartree): 0.109563
Internal energy at 0 K (Hartree): -457.750402
Internal energy at 298.15 K (Hartree): -457.742095
Enthalpy at 298.15 K (Hartree): -457.741151
Free energy at 298.15 K (Hartree): -457.784148
Heat capacity at 298.15 K (cal/mol K): 29.657
Atomization energy at 0 K (kcal/mol): -1552.7051320551
Atomization energy at 298.15 K (kcal/mol): -1560.8244710061
Atomization enthalpy at 298.15 K (kcal/mol): -1569.121395004
Atomization free energy at 298.15 K (kcal/mol): -1450.856028792