Molecule SMILES: OCC(=O)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.57105, 1.1035, 0.8113
Dipole moment mu (Debye): 1.9806
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1395.5205
Zero-point vibrational energy (Hartree): 0.156852
Internal energy at 0 K (Hartree): -460.157643
Internal energy at 298.15 K (Hartree): -460.147917
Enthalpy at 298.15 K (Hartree): -460.146973
Free energy at 298.15 K (Hartree): -460.193152
Heat capacity at 298.15 K (cal/mol K): 35.174
Atomization energy at 0 K (kcal/mol): -1807.5672848961
Atomization energy at 298.15 K (kcal/mol): -1818.350399552
Atomization enthalpy at 298.15 K (kcal/mol): -1829.01930757
Atomization free energy at 298.15 K (kcal/mol): -1680.082556456