Molecule SMILES: N=C1CC(=O)CC(=O)N1
Rotational constants A, B, C (GHz): 1.91569, 1.86878, 0.99563
Dipole moment mu (Debye): 2.0801
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1119.7309
Zero-point vibrational energy (Hartree): 0.113594
Internal energy at 0 K (Hartree): -454.018536
Internal energy at 298.15 K (Hartree): -454.01076
Enthalpy at 298.15 K (Hartree): -454.009816
Free energy at 298.15 K (Hartree): -454.051607
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1560.086520422
Atomization energy at 298.15 K (kcal/mol): -1568.538439143
Atomization enthalpy at 298.15 K (kcal/mol): -1576.835363141
Atomization free energy at 298.15 K (kcal/mol): -1457.453658418