Molecule SMILES: CCC(=N)OCCCO
Rotational constants A, B, C (GHz): 3.76973, 0.583, 0.5244
Dipole moment mu (Debye): 2.5607
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 2123.6973
Zero-point vibrational energy (Hartree): 0.192145
Internal energy at 0 K (Hartree): -441.490726
Internal energy at 298.15 K (Hartree): -441.479505
Enthalpy at 298.15 K (Hartree): -441.478561
Free energy at 298.15 K (Hartree): -441.529
Heat capacity at 298.15 K (cal/mol K): 38.494
Atomization energy at 0 K (kcal/mol): -2003.966306734
Atomization energy at 298.15 K (kcal/mol): -2016.476953667
Atomization enthalpy at 298.15 K (kcal/mol): -2028.9248497
Atomization free energy at 298.15 K (kcal/mol): -1858.108114774