Molecule SMILES: Cn1ccc(=NO)cn1
Rotational constants A, B, C (GHz): 4.83425, 1.04493, 0.86421
Dipole moment mu (Debye): 3.0788
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1287.2782
Zero-point vibrational energy (Hartree): 0.124944
Internal energy at 0 K (Hartree): -434.026804
Internal energy at 298.15 K (Hartree): -434.018397
Enthalpy at 298.15 K (Hartree): -434.017453
Free energy at 298.15 K (Hartree): -434.060182
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1553.0038263391
Atomization energy at 298.15 K (kcal/mol): -1561.948339625
Atomization enthalpy at 298.15 K (kcal/mol): -1570.838259628
Atomization free energy at 298.15 K (kcal/mol): -1443.826045465