Molecule SMILES: CC1NC(=O)CNC1=O
Rotational constants A, B, C (GHz): 2.7994, 1.39534, 1.01899
Dipole moment mu (Debye): 0.6823
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1145.5598
Zero-point vibrational energy (Hartree): 0.137634
Internal energy at 0 K (Hartree): -455.222647
Internal energy at 298.15 K (Hartree): -455.21405
Enthalpy at 298.15 K (Hartree): -455.213106
Free energy at 298.15 K (Hartree): -455.257302
Heat capacity at 298.15 K (cal/mol K): 31.217
Atomization energy at 0 K (kcal/mol): -1687.825390007
Atomization energy at 298.15 K (kcal/mol): -1697.539229327
Atomization enthalpy at 298.15 K (kcal/mol): -1707.022145335
Atomization free energy at 298.15 K (kcal/mol): -1572.815540487