Molecule SMILES: OC1C(=O)CCOC1=O
Rotational constants A, B, C (GHz): 2.30262, 1.59432, 1.30287
Dipole moment mu (Debye): 3.0113
Isotropic polarizability alpha (Bohr^3): 61.65
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1006.574
Zero-point vibrational energy (Hartree): 0.112197
Internal energy at 0 K (Hartree): -494.940792
Internal energy at 298.15 K (Hartree): -494.932658
Enthalpy at 298.15 K (Hartree): -494.931714
Free energy at 298.15 K (Hartree): -494.974057
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1535.5007178021
Atomization energy at 298.15 K (kcal/mol): -1543.727988301
Atomization enthalpy at 298.15 K (kcal/mol): -1552.024912299
Atomization free energy at 298.15 K (kcal/mol): -1433.0937590381