Molecule SMILES: CN(C=O)c1cnc[nH]1
Rotational constants A, B, C (GHz): 4.21686, 1.01074, 0.9291
Dipole moment mu (Debye): 3.7176
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1251.7426
Zero-point vibrational energy (Hartree): 0.125766
Internal energy at 0 K (Hartree): -434.121902
Internal energy at 298.15 K (Hartree): -434.113485
Enthalpy at 298.15 K (Hartree): -434.112541
Free energy at 298.15 K (Hartree): -434.156221
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1612.678677221
Atomization energy at 298.15 K (kcal/mol): -1621.616915417
Atomization enthalpy at 298.15 K (kcal/mol): -1630.50683542
Atomization free energy at 298.15 K (kcal/mol): -1504.091382316