Molecule SMILES: O=C1CC2NC2C(=O)N1
Rotational constants A, B, C (GHz): 2.44546, 1.77763, 1.14681
Dipole moment mu (Debye): 4.0716
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1018.4059
Zero-point vibrational energy (Hartree): 0.115313
Internal energy at 0 K (Hartree): -453.999283
Internal energy at 298.15 K (Hartree): -453.992152
Enthalpy at 298.15 K (Hartree): -453.991208
Free energy at 298.15 K (Hartree): -454.031185
Heat capacity at 298.15 K (cal/mol K): 27.303
Atomization energy at 0 K (kcal/mol): -1548.0050896451
Atomization energy at 298.15 K (kcal/mol): -1556.8617516711
Atomization enthalpy at 298.15 K (kcal/mol): -1565.158675669
Atomization free energy at 298.15 K (kcal/mol): -1444.63866962