Molecule SMILES: CCOC(=O)NCCO
Rotational constants A, B, C (GHz): 3.77379, 0.67566, 0.5996
Dipole moment mu (Debye): 2.5095
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1888.8825
Zero-point vibrational energy (Hartree): 0.169249
Internal energy at 0 K (Hartree): -477.464868
Internal energy at 298.15 K (Hartree): -477.454024
Enthalpy at 298.15 K (Hartree): -477.45308
Free energy at 298.15 K (Hartree): -477.502994
Heat capacity at 298.15 K (cal/mol K): 36.919
Atomization energy at 0 K (kcal/mol): -1851.4069461631
Atomization energy at 298.15 K (kcal/mol): -1862.376430992
Atomization enthalpy at 298.15 K (kcal/mol): -1873.638335015
Atomization free energy at 298.15 K (kcal/mol): -1718.570820971