Molecule SMILES: O=CC12OC1CCC2=O
Rotational constants A, B, C (GHz): 2.59923, 1.65102, 1.185
Dipole moment mu (Debye): 4.6653
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1023.0683
Zero-point vibrational energy (Hartree): 0.111223
Internal energy at 0 K (Hartree): -457.777108
Internal energy at 298.15 K (Hartree): -457.769293
Enthalpy at 298.15 K (Hartree): -457.768349
Free energy at 298.15 K (Hartree): -457.809858
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1569.4633874091
Atomization energy at 298.15 K (kcal/mol): -1577.891460788
Atomization enthalpy at 298.15 K (kcal/mol): -1586.188384786
Atomization free energy at 298.15 K (kcal/mol): -1466.989285182