Molecule SMILES: NC(=O)C1C2N1CC2=O
Rotational constants A, B, C (GHz): 2.74927, 1.40831, 1.2615
Dipole moment mu (Debye): 3.2332
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1025.7269
Zero-point vibrational energy (Hartree): 0.112009
Internal energy at 0 K (Hartree): -453.937847
Internal energy at 298.15 K (Hartree): -453.92975
Enthalpy at 298.15 K (Hartree): -453.928806
Free energy at 298.15 K (Hartree): -453.971565
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1509.453446721
Atomization energy at 298.15 K (kcal/mol): -1517.7039350531
Atomization enthalpy at 298.15 K (kcal/mol): -1526.000859051
Atomization free energy at 298.15 K (kcal/mol): -1407.22658304