Molecule SMILES: Cc1c(cnoc1=O)N
Rotational constants A, B, C (GHz): 2.30699, 1.88961, 1.04606
Dipole moment mu (Debye): 7.033
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1070.7858
Zero-point vibrational energy (Hartree): 0.112165
Internal energy at 0 K (Hartree): -453.964477
Internal energy at 298.15 K (Hartree): -453.956168
Enthalpy at 298.15 K (Hartree): -453.955224
Free energy at 298.15 K (Hartree): -453.997347
Heat capacity at 298.15 K (cal/mol K): 30.847
Atomization energy at 0 K (kcal/mol): -1526.164011391
Atomization energy at 298.15 K (kcal/mol): -1534.281467815
Atomization enthalpy at 298.15 K (kcal/mol): -1542.578391813
Atomization free energy at 298.15 K (kcal/mol): -1423.405020078