Molecule SMILES: Cc1c(c[nH]n1)NC=O
Rotational constants A, B, C (GHz): 3.10538, 1.26948, 0.90621
Dipole moment mu (Debye): 1.7745
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1220.9469
Zero-point vibrational energy (Hartree): 0.125857
Internal energy at 0 K (Hartree): -434.119352
Internal energy at 298.15 K (Hartree): -434.110942
Enthalpy at 298.15 K (Hartree): -434.109998
Free energy at 298.15 K (Hartree): -434.152844
Heat capacity at 298.15 K (cal/mol K): 30.465
Atomization energy at 0 K (kcal/mol): -1611.078529271
Atomization energy at 298.15 K (kcal/mol): -1620.0211600301
Atomization enthalpy at 298.15 K (kcal/mol): -1628.911080033
Atomization free energy at 298.15 K (kcal/mol): -1501.972284423