Molecule SMILES: Cc1c2c(cno2)on1
Rotational constants A, B, C (GHz): 3.48016, 1.65181, 1.128
Dipole moment mu (Debye): 0.7446
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 989.4132
Zero-point vibrational energy (Hartree): 0.090417
Internal energy at 0 K (Hartree): -452.699007
Internal energy at 298.15 K (Hartree): -452.692338
Enthalpy at 298.15 K (Hartree): -452.691394
Free energy at 298.15 K (Hartree): -452.73023
Heat capacity at 298.15 K (cal/mol K): 25.01
Atomization energy at 0 K (kcal/mol): -1359.921817075
Atomization energy at 298.15 K (kcal/mol): -1367.291282771
Atomization enthalpy at 298.15 K (kcal/mol): -1374.402214759
Atomization free energy at 298.15 K (kcal/mol): -1269.500280211