Molecule SMILES: C1CNc2c1c(no2)O
Rotational constants A, B, C (GHz): 3.34102, 1.53086, 1.06806
Dipole moment mu (Debye): 3.0887
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1054.4734
Zero-point vibrational energy (Hartree): 0.115669
Internal energy at 0 K (Hartree): -453.93282
Internal energy at 298.15 K (Hartree): -453.925807
Enthalpy at 298.15 K (Hartree): -453.924863
Free energy at 298.15 K (Hartree): -453.964251
Heat capacity at 298.15 K (cal/mol K): 27.204
Atomization energy at 0 K (kcal/mol): -1506.298958978
Atomization energy at 298.15 K (kcal/mol): -1515.229667066
Atomization enthalpy at 298.15 K (kcal/mol): -1523.526591064
Atomization free energy at 298.15 K (kcal/mol): -1402.636982214