Molecule SMILES: CC1=NCC(=O)N1C
Rotational constants A, B, C (GHz): 3.25826, 2.13364, 1.32121
Dipole moment mu (Debye): 3.1411
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 906.1132
Zero-point vibrational energy (Hartree): 0.130688
Internal energy at 0 K (Hartree): -379.985283
Internal energy at 298.15 K (Hartree): -379.977346
Enthalpy at 298.15 K (Hartree): -379.976401
Free energy at 298.15 K (Hartree): -380.01747
Heat capacity at 298.15 K (cal/mol K): 28.446
Atomization energy at 0 K (kcal/mol): -1579.401247442
Atomization energy at 298.15 K (kcal/mol): -1588.640689958
Atomization enthalpy at 298.15 K (kcal/mol): -1597.530609961
Atomization free energy at 298.15 K (kcal/mol): -1472.225847787