Molecule SMILES: O=CCC1CNC(=O)N1
Rotational constants A, B, C (GHz): 2.98526, 1.19255, 0.95615
Dipole moment mu (Debye): 5.2641
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1213.5334
Zero-point vibrational energy (Hartree): 0.137168
Internal energy at 0 K (Hartree): -455.205751
Internal energy at 298.15 K (Hartree): -455.197459
Enthalpy at 298.15 K (Hartree): -455.196515
Free energy at 298.15 K (Hartree): -455.239264
Heat capacity at 298.15 K (cal/mol K): 30.427
Atomization energy at 0 K (kcal/mol): -1677.2229979431
Atomization energy at 298.15 K (kcal/mol): -1687.128227508
Atomization enthalpy at 298.15 K (kcal/mol): -1696.611143516
Atomization free energy at 298.15 K (kcal/mol): -1561.496533145