Molecule SMILES: Cc1c(=O)cnoc1N
Rotational constants A, B, C (GHz): 2.29739, 1.8978, 1.04671
Dipole moment mu (Debye): 4.6204
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1069.5879
Zero-point vibrational energy (Hartree): 0.112145
Internal energy at 0 K (Hartree): -453.953386
Internal energy at 298.15 K (Hartree): -453.945083
Enthalpy at 298.15 K (Hartree): -453.944139
Free energy at 298.15 K (Hartree): -453.986165
Heat capacity at 298.15 K (cal/mol K): 30.819
Atomization energy at 0 K (kcal/mol): -1519.204309072
Atomization energy at 298.15 K (kcal/mol): -1527.32553055
Atomization enthalpy at 298.15 K (kcal/mol): -1535.622454548
Atomization free energy at 298.15 K (kcal/mol): -1416.38821444