Molecule SMILES: C1CN(C1=O)CC(=O)N
Rotational constants A, B, C (GHz): 3.08832, 1.16422, 0.92918
Dipole moment mu (Debye): 3.2111
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1243.6871
Zero-point vibrational energy (Hartree): 0.136606
Internal energy at 0 K (Hartree): -455.202213
Internal energy at 298.15 K (Hartree): -455.193407
Enthalpy at 298.15 K (Hartree): -455.192463
Free energy at 298.15 K (Hartree): -455.236962
Heat capacity at 298.15 K (cal/mol K): 31.592
Atomization energy at 0 K (kcal/mol): -1675.002871101
Atomization energy at 298.15 K (kcal/mol): -1684.58556104
Atomization enthalpy at 298.15 K (kcal/mol): -1694.068477048
Atomization free energy at 298.15 K (kcal/mol): -1560.052007427