Molecule SMILES: C(=O)(N)n1nnnn1
Rotational constants A, B, C (GHz): 5.50278, 1.78973, 1.35049
Dipole moment mu (Debye): 4.9426
Isotropic polarizability alpha (Bohr^3): 49.57
HOMO energy (Hartree): -0.3148
LUMO energy (Hartree): -0.0844
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 796.0292
Zero-point vibrational energy (Hartree): 0.060895
Internal energy at 0 K (Hartree): -442.931781
Internal energy at 298.15 K (Hartree): -442.925301
Enthalpy at 298.15 K (Hartree): -442.924357
Free energy at 298.15 K (Hartree): -442.96296
Heat capacity at 298.15 K (cal/mol K): 22.373
Atomization energy at 0 K (kcal/mol): -951.754195462
Atomization energy at 298.15 K (kcal/mol): -956.574092091
Atomization enthalpy at 298.15 K (kcal/mol): -961.906663573
Atomization free energy at 298.15 K (kcal/mol): -882.826724375