Molecule SMILES: OC(C=O)C12CCC1O2
Rotational constants A, B, C (GHz): 3.28243, 1.21346, 1.03914
Dipole moment mu (Debye): 1.1779
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1163.1154
Zero-point vibrational energy (Hartree): 0.133854
Internal energy at 0 K (Hartree): -458.927259
Internal energy at 298.15 K (Hartree): -458.918802
Enthalpy at 298.15 K (Hartree): -458.917858
Free energy at 298.15 K (Hartree): -458.961066
Heat capacity at 298.15 K (cal/mol K): 31.183
Atomization energy at 0 K (kcal/mol): -1663.3418713541
Atomization energy at 298.15 K (kcal/mol): -1673.144189443
Atomization enthalpy at 298.15 K (kcal/mol): -1682.627105451
Atomization free energy at 298.15 K (kcal/mol): -1548.160084368