Molecule SMILES: NC(=O)NCC1CCO1
Rotational constants A, B, C (GHz): 4.83169, 0.7372, 0.66169
Dipole moment mu (Debye): 2.8355
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1668.7554
Zero-point vibrational energy (Hartree): 0.159938
Internal energy at 0 K (Hartree): -456.364942
Internal energy at 298.15 K (Hartree): -456.35545
Enthalpy at 298.15 K (Hartree): -456.354505
Free energy at 298.15 K (Hartree): -456.40116
Heat capacity at 298.15 K (cal/mol K): 33.742
Atomization energy at 0 K (kcal/mol): -1776.774163248
Atomization energy at 298.15 K (kcal/mol): -1787.7034875011
Atomization enthalpy at 298.15 K (kcal/mol): -1798.37176801
Atomization free energy at 298.15 K (kcal/mol): -1649.374148523