Molecule SMILES: Cc1c(noc(=O)n1)C
Rotational constants A, B, C (GHz): 3.02167, 1.46644, 0.99952
Dipole moment mu (Debye): 6.3404
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0973
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1131.2289
Zero-point vibrational energy (Hartree): 0.110886
Internal energy at 0 K (Hartree): -453.959165
Internal energy at 298.15 K (Hartree): -453.950901
Enthalpy at 298.15 K (Hartree): -453.949957
Free energy at 298.15 K (Hartree): -453.9925
Heat capacity at 298.15 K (cal/mol K): 30.031
Atomization energy at 0 K (kcal/mol): -1522.830683583
Atomization energy at 298.15 K (kcal/mol): -1530.976377912
Atomization enthalpy at 298.15 K (kcal/mol): -1539.27330191
Atomization free energy at 298.15 K (kcal/mol): -1420.363483955