Molecule SMILES: O=CC1C2CNC(=O)N12
Rotational constants A, B, C (GHz): 2.342, 1.86802, 1.63125
Dipole moment mu (Debye): 4.8839
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 895.4539
Zero-point vibrational energy (Hartree): 0.113733
Internal energy at 0 K (Hartree): -453.962174
Internal energy at 298.15 K (Hartree): -453.954725
Enthalpy at 298.15 K (Hartree): -453.953781
Free energy at 298.15 K (Hartree): -453.994264
Heat capacity at 298.15 K (cal/mol K): 27.586
Atomization energy at 0 K (kcal/mol): -1524.7188581641
Atomization energy at 298.15 K (kcal/mol): -1533.3759723281
Atomization enthalpy at 298.15 K (kcal/mol): -1541.672896326
Atomization free energy at 298.15 K (kcal/mol): -1421.470409831