Molecule SMILES: OC1CC2NC(=O)NC12
Rotational constants A, B, C (GHz): 2.98734, 1.4588, 1.20788
Dipole moment mu (Debye): 5.2281
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1040.4037
Zero-point vibrational energy (Hartree): 0.138155
Internal energy at 0 K (Hartree): -455.177244
Internal energy at 298.15 K (Hartree): -455.169364
Enthalpy at 298.15 K (Hartree): -455.16842
Free energy at 298.15 K (Hartree): -455.209952
Heat capacity at 298.15 K (cal/mol K): 30.233
Atomization energy at 0 K (kcal/mol): -1659.33459888
Atomization energy at 298.15 K (kcal/mol): -1669.498362153
Atomization enthalpy at 298.15 K (kcal/mol): -1678.9812781611
Atomization free energy at 298.15 K (kcal/mol): -1543.102989337