Molecule SMILES: NC(=O)OCC1CN1
Rotational constants A, B, C (GHz): 6.14105, 0.97233, 0.88705
Dipole moment mu (Debye): 1.1262
Isotropic polarizability alpha (Bohr^3): 62.06
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1267.1082
Zero-point vibrational energy (Hartree): 0.130826
Internal energy at 0 K (Hartree): -417.070543
Internal energy at 298.15 K (Hartree): -417.062127
Enthalpy at 298.15 K (Hartree): -417.061182
Free energy at 298.15 K (Hartree): -417.10489
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1496.226812019
Atomization energy at 298.15 K (kcal/mol): -1505.165050215
Atomization enthalpy at 298.15 K (kcal/mol): -1514.054970218
Atomization free energy at 298.15 K (kcal/mol): -1390.150808132