Molecule SMILES: c1c[nH]c2c1NC(=O)C2
Rotational constants A, B, C (GHz): 4.931, 1.2782, 1.0215
Dipole moment mu (Debye): 3.9837
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1083.5746
Zero-point vibrational energy (Hartree): 0.115677
Internal energy at 0 K (Hartree): -416.875764
Internal energy at 298.15 K (Hartree): -416.868619
Enthalpy at 298.15 K (Hartree): -416.867675
Free energy at 298.15 K (Hartree): -416.907366
Heat capacity at 298.15 K (cal/mol K): 27.78
Atomization energy at 0 K (kcal/mol): -1607.171658237
Atomization energy at 298.15 K (kcal/mol): -1616.0201626461
Atomization enthalpy at 298.15 K (kcal/mol): -1624.317086644
Atomization free energy at 298.15 K (kcal/mol): -1503.8730091841