Molecule SMILES: Cc1coccc1=NO
Rotational constants A, B, C (GHz): 2.49707, 1.55741, 0.96484
Dipole moment mu (Debye): 0.8485
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1159.0191
Zero-point vibrational energy (Hartree): 0.124715
Internal energy at 0 K (Hartree): -437.875456
Internal energy at 298.15 K (Hartree): -437.867363
Enthalpy at 298.15 K (Hartree): -437.866419
Free energy at 298.15 K (Hartree): -437.90793
Heat capacity at 298.15 K (cal/mol K): 30.75
Atomization energy at 0 K (kcal/mol): -1618.9067040461
Atomization energy at 298.15 K (kcal/mol): -1628.0488826671
Atomization enthalpy at 298.15 K (kcal/mol): -1636.93880267
Atomization free energy at 298.15 K (kcal/mol): -1509.5218452021