Molecule SMILES: NC(=O)C12CC(N1)C2O
Rotational constants A, B, C (GHz): 2.59439, 1.43669, 1.26269
Dipole moment mu (Debye): 3.2106
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1054.7071
Zero-point vibrational energy (Hartree): 0.136963
Internal energy at 0 K (Hartree): -455.106124
Internal energy at 298.15 K (Hartree): -455.097973
Enthalpy at 298.15 K (Hartree): -455.097029
Free energy at 298.15 K (Hartree): -455.139094
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1614.7061588001
Atomization energy at 298.15 K (kcal/mol): -1624.6998671341
Atomization enthalpy at 298.15 K (kcal/mol): -1634.182783142
Atomization free energy at 298.15 K (kcal/mol): -1498.638956615