Molecule SMILES: c1c[nH]c(cc1=O)N
Rotational constants A, B, C (GHz): 3.88552, 1.86029, 1.26096
Dipole moment mu (Debye): 6.9905
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 896.7107
Zero-point vibrational energy (Hartree): 0.110101
Internal energy at 0 K (Hartree): -378.780318
Internal energy at 298.15 K (Hartree): -378.773503
Enthalpy at 298.15 K (Hartree): -378.772559
Free energy at 298.15 K (Hartree): -378.811015
Heat capacity at 298.15 K (cal/mol K): 26.525
Atomization energy at 0 K (kcal/mol): -1451.1264851711
Atomization energy at 298.15 K (kcal/mol): -1459.292887297
Atomization enthalpy at 298.15 K (kcal/mol): -1466.997442799
Atomization free energy at 298.15 K (kcal/mol): -1356.387058878