Molecule SMILES: O=CC1OCC(=O)O1
Rotational constants A, B, C (GHz): 5.38739, 1.38559, 1.16665
Dipole moment mu (Debye): 2.1764
Isotropic polarizability alpha (Bohr^3): 51.96
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 940.3735
Zero-point vibrational energy (Hartree): 0.082436
Internal energy at 0 K (Hartree): -455.646208
Internal energy at 298.15 K (Hartree): -455.639106
Enthalpy at 298.15 K (Hartree): -455.638162
Free energy at 298.15 K (Hartree): -455.678848
Heat capacity at 298.15 K (cal/mol K): 23.959
Atomization energy at 0 K (kcal/mol): -1254.8372774081
Atomization energy at 298.15 K (kcal/mol): -1261.0458514541
Atomization enthalpy at 298.15 K (kcal/mol): -1267.5644149461
Atomization free energy at 298.15 K (kcal/mol): -1174.5362056961