Molecule SMILES: Cn1ccc2c1cno2
Rotational constants A, B, C (GHz): 3.43334, 1.65385, 1.1241
Dipole moment mu (Debye): 5.1617
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1015.987
Zero-point vibrational energy (Hartree): 0.115064
Internal energy at 0 K (Hartree): -416.806931
Internal energy at 298.15 K (Hartree): -416.799795
Enthalpy at 298.15 K (Hartree): -416.798851
Free energy at 298.15 K (Hartree): -416.839086
Heat capacity at 298.15 K (cal/mol K): 26.696
Atomization energy at 0 K (kcal/mol): -1563.9783312401
Atomization energy at 298.15 K (kcal/mol): -1572.8324832301
Atomization enthalpy at 298.15 K (kcal/mol): -1581.129407228
Atomization free energy at 298.15 K (kcal/mol): -1461.0266946641