Molecule SMILES: NC(=O)C1NC1CCO
Rotational constants A, B, C (GHz): 3.30546, 0.81369, 0.72661
Dipole moment mu (Debye): 4.7218
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1577.4137
Zero-point vibrational energy (Hartree): 0.158399
Internal energy at 0 K (Hartree): -456.340123
Internal energy at 298.15 K (Hartree): -456.329917
Enthalpy at 298.15 K (Hartree): -456.328973
Free energy at 298.15 K (Hartree): -456.376351
Heat capacity at 298.15 K (cal/mol K): 35.947
Atomization energy at 0 K (kcal/mol): -1761.200017377
Atomization energy at 298.15 K (kcal/mol): -1771.6813002041
Atomization enthalpy at 298.15 K (kcal/mol): -1782.350208222
Atomization free energy at 298.15 K (kcal/mol): -1633.806277742