Molecule SMILES: NCC(=O)OCC1CN1
Rotational constants A, B, C (GHz): 4.10374, 0.83634, 0.76261
Dipole moment mu (Debye): 2.2296
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1528.8414
Zero-point vibrational energy (Hartree): 0.159536
Internal energy at 0 K (Hartree): -456.339679
Internal energy at 298.15 K (Hartree): -456.32998
Enthalpy at 298.15 K (Hartree): -456.329036
Free energy at 298.15 K (Hartree): -456.37563
Heat capacity at 298.15 K (cal/mol K): 33.999
Atomization energy at 0 K (kcal/mol): -1760.921403381
Atomization energy at 298.15 K (kcal/mol): -1771.720833271
Atomization enthalpy at 298.15 K (kcal/mol): -1782.389741289
Atomization free energy at 298.15 K (kcal/mol): -1633.353843753