Molecule SMILES: Cc1c(=NO)ccon1
Rotational constants A, B, C (GHz): 2.56252, 1.56845, 0.97879
Dipole moment mu (Debye): 1.7889
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1130.1561
Zero-point vibrational energy (Hartree): 0.111915
Internal energy at 0 K (Hartree): -453.887952
Internal energy at 298.15 K (Hartree): -453.879923
Enthalpy at 298.15 K (Hartree): -453.878979
Free energy at 298.15 K (Hartree): -453.920479
Heat capacity at 298.15 K (cal/mol K): 30.177
Atomization energy at 0 K (kcal/mol): -1478.143885166
Atomization energy at 298.15 K (kcal/mol): -1486.43704411
Atomization enthalpy at 298.15 K (kcal/mol): -1494.733968108
Atomization free energy at 298.15 K (kcal/mol): -1375.169658266