Molecule SMILES: Cc1concc1=NO
Rotational constants A, B, C (GHz): 2.44902, 1.59617, 0.97211
Dipole moment mu (Debye): 2.2074
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1635
Electronic spatial extent r2 (Bohr^2): 1137.2906
Zero-point vibrational energy (Hartree): 0.112023
Internal energy at 0 K (Hartree): -453.882602
Internal energy at 298.15 K (Hartree): -453.87455
Enthalpy at 298.15 K (Hartree): -453.873605
Free energy at 298.15 K (Hartree): -453.915166
Heat capacity at 298.15 K (cal/mol K): 30.104
Atomization energy at 0 K (kcal/mol): -1474.7867120161
Atomization energy at 298.15 K (kcal/mol): -1483.0654382531
Atomization enthalpy at 298.15 K (kcal/mol): -1491.3617347421
Atomization free energy at 298.15 K (kcal/mol): -1371.8357029491