Molecule SMILES: N=C1CC=CC(=O)N1
Rotational constants A, B, C (GHz): 3.57057, 1.98996, 1.28769
Dipole moment mu (Debye): 1.8934
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 882.8166
Zero-point vibrational energy (Hartree): 0.109533
Internal energy at 0 K (Hartree): -378.783134
Internal energy at 298.15 K (Hartree): -378.776362
Enthalpy at 298.15 K (Hartree): -378.775417
Free energy at 298.15 K (Hartree): -378.815076
Heat capacity at 298.15 K (cal/mol K): 25.176
Atomization energy at 0 K (kcal/mol): -1452.8935505151
Atomization energy at 298.15 K (kcal/mol): -1461.0869355281
Atomization enthalpy at 298.15 K (kcal/mol): -1468.790863521
Atomization free energy at 298.15 K (kcal/mol): -1358.935372927