Molecule SMILES: CN(C=O)c1cn[nH]n1
Rotational constants A, B, C (GHz): 4.38045, 1.09505, 0.88094
Dipole moment mu (Debye): 2.717
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1224.4119
Zero-point vibrational energy (Hartree): 0.114668
Internal energy at 0 K (Hartree): -450.149926
Internal energy at 298.15 K (Hartree): -450.141857
Enthalpy at 298.15 K (Hartree): -450.140912
Free energy at 298.15 K (Hartree): -450.183666
Heat capacity at 298.15 K (cal/mol K): 28.415
Atomization energy at 0 K (kcal/mol): -1481.659818093
Atomization energy at 298.15 K (kcal/mol): -1489.927249168
Atomization enthalpy at 298.15 K (kcal/mol): -1498.223545657
Atomization free energy at 298.15 K (kcal/mol): -1379.086569444