Molecule SMILES: CNC(=O)OCC1CN1
Rotational constants A, B, C (GHz): 4.16716, 0.86583, 0.79075
Dipole moment mu (Debye): 2.7677
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1496.8141
Zero-point vibrational energy (Hartree): 0.159546
Internal energy at 0 K (Hartree): -456.357632
Internal energy at 298.15 K (Hartree): -456.347904
Enthalpy at 298.15 K (Hartree): -456.34696
Free energy at 298.15 K (Hartree): -456.393421
Heat capacity at 298.15 K (cal/mol K): 33.894
Atomization energy at 0 K (kcal/mol): -1772.1870724581
Atomization energy at 298.15 K (kcal/mol): -1782.9683045871
Atomization enthalpy at 298.15 K (kcal/mol): -1793.637212605
Atomization free energy at 298.15 K (kcal/mol): -1644.517856372