Molecule SMILES: CNC(=O)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.44237, 0.88878, 0.8259
Dipole moment mu (Debye): 5.6823
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1400.3882
Zero-point vibrational energy (Hartree): 0.1355
Internal energy at 0 K (Hartree): -455.196
Internal energy at 298.15 K (Hartree): -455.186616
Enthalpy at 298.15 K (Hartree): -455.185671
Free energy at 298.15 K (Hartree): -455.231981
Heat capacity at 298.15 K (cal/mol K): 32.576
Atomization energy at 0 K (kcal/mol): -1671.1041576841
Atomization energy at 298.15 K (kcal/mol): -1680.324147421
Atomization enthalpy at 298.15 K (kcal/mol): -1689.80643592
Atomization free energy at 298.15 K (kcal/mol): -1556.926385098