Molecule SMILES: Cc1c[nH]c(cc1=O)N
Rotational constants A, B, C (GHz): 3.19345, 1.3287, 0.94536
Dipole moment mu (Debye): 6.595
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1205.6652
Zero-point vibrational energy (Hartree): 0.137708
Internal energy at 0 K (Hartree): -418.076795
Internal energy at 298.15 K (Hartree): -418.068293
Enthalpy at 298.15 K (Hartree): -418.067349
Free energy at 298.15 K (Hartree): -418.109553
Heat capacity at 298.15 K (cal/mol K): 32.472
Atomization energy at 0 K (kcal/mol): -1732.977800102
Atomization energy at 298.15 K (kcal/mol): -1742.751880286
Atomization enthalpy at 298.15 K (kcal/mol): -1752.234796294
Atomization free energy at 298.15 K (kcal/mol): -1617.033589681