Molecule SMILES: N=C1C=CC2CC(=O)N12
Rotational constants A, B, C (GHz): 2.56222, 1.99037, 1.22555
Dipole moment mu (Debye): 5.6757
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 969.0829
Zero-point vibrational energy (Hartree): 0.114656
Internal energy at 0 K (Hartree): -416.835905
Internal energy at 298.15 K (Hartree): -416.829021
Enthalpy at 298.15 K (Hartree): -416.828076
Free energy at 298.15 K (Hartree): -416.867427
Heat capacity at 298.15 K (cal/mol K): 26.654
Atomization energy at 0 K (kcal/mol): -1582.1597770061
Atomization energy at 298.15 K (kcal/mol): -1591.1720612641
Atomization enthalpy at 298.15 K (kcal/mol): -1599.468357753
Atomization free energy at 298.15 K (kcal/mol): -1478.8109272331