Molecule SMILES: Cc1c(c(no1)N)C=O
Rotational constants A, B, C (GHz): 2.4004, 1.66176, 0.98868
Dipole moment mu (Debye): 2.181
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1125.7477
Zero-point vibrational energy (Hartree): 0.112048
Internal energy at 0 K (Hartree): -453.970373
Internal energy at 298.15 K (Hartree): -453.961863
Enthalpy at 298.15 K (Hartree): -453.960918
Free energy at 298.15 K (Hartree): -454.003716
Heat capacity at 298.15 K (cal/mol K): 30.828
Atomization energy at 0 K (kcal/mol): -1529.8638044551
Atomization energy at 298.15 K (kcal/mol): -1537.85513157
Atomization enthalpy at 298.15 K (kcal/mol): -1546.151428059
Atomization free energy at 298.15 K (kcal/mol): -1427.401624899