Molecule SMILES: CCCOCC(=N)OC
Rotational constants A, B, C (GHz): 2.22438, 0.95105, 0.83446
Dipole moment mu (Debye): 2.0141
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1556.9616
Zero-point vibrational energy (Hartree): 0.192054
Internal energy at 0 K (Hartree): -441.477207
Internal energy at 298.15 K (Hartree): -441.466261
Enthalpy at 298.15 K (Hartree): -441.465317
Free energy at 298.15 K (Hartree): -441.514884
Heat capacity at 298.15 K (cal/mol K): 37.916
Atomization energy at 0 K (kcal/mol): -1995.4830125631
Atomization energy at 298.15 K (kcal/mol): -2008.166224471
Atomization enthalpy at 298.15 K (kcal/mol): -2020.6141205041
Atomization free energy at 298.15 K (kcal/mol): -1849.25019773