Molecule SMILES: c1(c(=O)nnon1)N
Rotational constants A, B, C (GHz): 3.53044, 2.49126, 1.46083
Dipole moment mu (Debye): 3.9104
Isotropic polarizability alpha (Bohr^3): 54.27
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.1059
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 744.383
Zero-point vibrational energy (Hartree): 0.059052
Internal energy at 0 K (Hartree): -446.699043
Internal energy at 298.15 K (Hartree): -446.6923
Enthalpy at 298.15 K (Hartree): -446.691356
Free energy at 298.15 K (Hartree): -446.730294
Heat capacity at 298.15 K (cal/mol K): 24.021
Atomization energy at 0 K (kcal/mol): -966.584115659
Atomization energy at 298.15 K (kcal/mol): -971.23960493
Atomization enthalpy at 298.15 K (kcal/mol): -976.572176412
Atomization free energy at 298.15 K (kcal/mol): -898.062015386