Molecule SMILES: Cc1c(cn[nH]1)NC=O
Rotational constants A, B, C (GHz): 3.0775, 1.26282, 0.90053
Dipole moment mu (Debye): 6.0226
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1228.4491
Zero-point vibrational energy (Hartree): 0.125699
Internal energy at 0 K (Hartree): -434.11549
Internal energy at 298.15 K (Hartree): -434.106862
Enthalpy at 298.15 K (Hartree): -434.105917
Free energy at 298.15 K (Hartree): -434.149959
Heat capacity at 298.15 K (cal/mol K): 30.482
Atomization energy at 0 K (kcal/mol): -1608.6550895131
Atomization energy at 298.15 K (kcal/mol): -1617.46092331
Atomization enthalpy at 298.15 K (kcal/mol): -1626.350215804
Atomization free energy at 298.15 K (kcal/mol): -1500.161920958