Molecule SMILES: Cc1c2c(nno2)on1
Rotational constants A, B, C (GHz): 3.58459, 1.65517, 1.14036
Dipole moment mu (Debye): 2.9658
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 965.6678
Zero-point vibrational energy (Hartree): 0.077452
Internal energy at 0 K (Hartree): -468.736596
Internal energy at 298.15 K (Hartree): -468.729854
Enthalpy at 298.15 K (Hartree): -468.728909
Free energy at 298.15 K (Hartree): -468.76785
Heat capacity at 298.15 K (cal/mol K): 24.912
Atomization energy at 0 K (kcal/mol): -1234.9050815321
Atomization energy at 298.15 K (kcal/mol): -1241.3395588181
Atomization enthalpy at 298.15 K (kcal/mol): -1247.856867292
Atomization free energy at 298.15 K (kcal/mol): -1150.8803714141