Molecule SMILES: CCC1CNC(=O)NC1
Rotational constants A, B, C (GHz): 4.09342, 0.93805, 0.7987
Dipole moment mu (Debye): 4.4068
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1456.5655
Zero-point vibrational energy (Hartree): 0.185094
Internal energy at 0 K (Hartree): -420.468784
Internal energy at 298.15 K (Hartree): -420.459506
Enthalpy at 298.15 K (Hartree): -420.458562
Free energy at 298.15 K (Hartree): -420.50313
Heat capacity at 298.15 K (cal/mol K): 34.492
Atomization energy at 0 K (kcal/mol): -1978.2691856751
Atomization energy at 298.15 K (kcal/mol): -1991.110529851
Atomization enthalpy at 298.15 K (kcal/mol): -2002.965429879
Atomization free energy at 298.15 K (kcal/mol): -1836.579536002