Molecule SMILES: Cc1ccno1
Rotational constants A, B, C (GHz): 9.28026, 3.56436, 2.61716
Dipole moment mu (Debye): 3.1194
Isotropic polarizability alpha (Bohr^3): 48.06
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 483.7794
Zero-point vibrational energy (Hartree): 0.08558
Internal energy at 0 K (Hartree): -285.293918
Internal energy at 298.15 K (Hartree): -285.288674
Enthalpy at 298.15 K (Hartree): -285.28773
Free energy at 298.15 K (Hartree): -285.322634
Heat capacity at 298.15 K (cal/mol K): 18.293
Atomization energy at 0 K (kcal/mol): -1102.5490007251
Atomization energy at 298.15 K (kcal/mol): -1109.0349337491
Atomization enthalpy at 298.15 K (kcal/mol): -1114.961756254
Atomization free energy at 298.15 K (kcal/mol): -1031.814303718