Molecule SMILES: OCC1OC(=O)C1CO
Rotational constants A, B, C (GHz): 2.71888, 1.12398, 0.86755
Dipole moment mu (Debye): 2.0757
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1300.456
Zero-point vibrational energy (Hartree): 0.135299
Internal energy at 0 K (Hartree): -496.111695
Internal energy at 298.15 K (Hartree): -496.102662
Enthalpy at 298.15 K (Hartree): -496.101718
Free energy at 298.15 K (Hartree): -496.146126
Heat capacity at 298.15 K (cal/mol K): 32.256
Atomization energy at 0 K (kcal/mol): -1642.4012685151
Atomization energy at 298.15 K (kcal/mol): -1651.841513911
Atomization enthalpy at 298.15 K (kcal/mol): -1661.324429919
Atomization free energy at 298.15 K (kcal/mol): -1527.3550234731