Molecule SMILES: C1CC1NC(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.89936, 0.88528, 0.76577
Dipole moment mu (Debye): 0.3432
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1472.6867
Zero-point vibrational energy (Hartree): 0.136081
Internal energy at 0 K (Hartree): -455.199193
Internal energy at 298.15 K (Hartree): -455.190032
Enthalpy at 298.15 K (Hartree): -455.189088
Free energy at 298.15 K (Hartree): -455.23478
Heat capacity at 298.15 K (cal/mol K): 33.075
Atomization energy at 0 K (kcal/mol): -1673.107793921
Atomization energy at 298.15 K (kcal/mol): -1682.467718165
Atomization enthalpy at 298.15 K (kcal/mol): -1691.950634173
Atomization free energy at 298.15 K (kcal/mol): -1558.682782789