Molecule SMILES: NC(=O)C1C2C3CN2C13
Rotational constants A, B, C (GHz): 4.77811, 1.18235, 1.06756
Dipole moment mu (Debye): 2.2727
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1125.8999
Zero-point vibrational energy (Hartree): 0.136729
Internal energy at 0 K (Hartree): -417.935474
Internal energy at 298.15 K (Hartree): -417.927703
Enthalpy at 298.15 K (Hartree): -417.926759
Free energy at 298.15 K (Hartree): -417.968667
Heat capacity at 298.15 K (cal/mol K): 29.325
Atomization energy at 0 K (kcal/mol): -1644.297600713
Atomization energy at 298.15 K (kcal/mol): -1654.530389976
Atomization enthalpy at 298.15 K (kcal/mol): -1664.013305984
Atomization free energy at 298.15 K (kcal/mol): -1528.626356707