Molecule SMILES: Cc1c2c(nco2)no1
Rotational constants A, B, C (GHz): 3.58243, 1.66509, 1.14485
Dipole moment mu (Debye): 4.2796
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 978.0591
Zero-point vibrational energy (Hartree): 0.090852
Internal energy at 0 K (Hartree): -452.736206
Internal energy at 298.15 K (Hartree): -452.729491
Enthalpy at 298.15 K (Hartree): -452.728547
Free energy at 298.15 K (Hartree): -452.767768
Heat capacity at 298.15 K (cal/mol K): 24.793
Atomization energy at 0 K (kcal/mol): -1383.264524366
Atomization energy at 298.15 K (kcal/mol): -1390.605124648
Atomization enthalpy at 298.15 K (kcal/mol): -1397.716056636
Atomization free energy at 298.15 K (kcal/mol): -1293.055713053