Molecule SMILES: CCOC(=O)CCO
Rotational constants A, B, C (GHz): 6.59489, 0.8008, 0.72696
Dipole moment mu (Debye): 0.6032
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1544.5773
Zero-point vibrational energy (Hartree): 0.15124
Internal energy at 0 K (Hartree): -422.112319
Internal energy at 298.15 K (Hartree): -422.102499
Enthalpy at 298.15 K (Hartree): -422.101555
Free energy at 298.15 K (Hartree): -422.148488
Heat capacity at 298.15 K (cal/mol K): 32.89
Atomization energy at 0 K (kcal/mol): -1682.9741179281
Atomization energy at 298.15 K (kcal/mol): -1692.8090664851
Atomization enthalpy at 298.15 K (kcal/mol): -1702.885606007
Atomization free energy at 298.15 K (kcal/mol): -1565.030663833