Molecule SMILES: O=CC1CCC(=O)OC1
Rotational constants A, B, C (GHz): 4.39677, 0.94577, 0.81885
Dipole moment mu (Debye): 2.5024
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1334.31
Zero-point vibrational energy (Hartree): 0.135867
Internal energy at 0 K (Hartree): -459.012496
Internal energy at 298.15 K (Hartree): -459.004046
Enthalpy at 298.15 K (Hartree): -459.003102
Free energy at 298.15 K (Hartree): -459.046769
Heat capacity at 298.15 K (cal/mol K): 30.088
Atomization energy at 0 K (kcal/mol): -1716.8288559871
Atomization energy at 298.15 K (kcal/mol): -1726.635566639
Atomization enthalpy at 298.15 K (kcal/mol): -1736.118482647
Atomization free energy at 298.15 K (kcal/mol): -1601.939488195