Molecule SMILES: Cc1c(=NO)cnon1
Rotational constants A, B, C (GHz): 2.51296, 1.60798, 0.9865
Dipole moment mu (Debye): 3.7255
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1108.4319
Zero-point vibrational energy (Hartree): 0.099309
Internal energy at 0 K (Hartree): -469.89848
Internal energy at 298.15 K (Hartree): -469.890507
Enthalpy at 298.15 K (Hartree): -469.889563
Free energy at 298.15 K (Hartree): -469.931063
Heat capacity at 298.15 K (cal/mol K): 29.56
Atomization energy at 0 K (kcal/mol): -1336.146128574
Atomization energy at 298.15 K (kcal/mol): -1343.5852477691
Atomization enthalpy at 298.15 K (kcal/mol): -1351.289175762
Atomization free energy at 298.15 K (kcal/mol): -1239.584416145