Molecule SMILES: c1c(c([nH]n1)CC=O)N
Rotational constants A, B, C (GHz): 3.00193, 1.15866, 0.88096
Dipole moment mu (Debye): 3.1549
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1262.3342
Zero-point vibrational energy (Hartree): 0.125027
Internal energy at 0 K (Hartree): -434.08689
Internal energy at 298.15 K (Hartree): -434.077961
Enthalpy at 298.15 K (Hartree): -434.077017
Free energy at 298.15 K (Hartree): -434.122449
Heat capacity at 298.15 K (cal/mol K): 30.948
Atomization energy at 0 K (kcal/mol): -1590.708332113
Atomization energy at 298.15 K (kcal/mol): -1599.3252857011
Atomization enthalpy at 298.15 K (kcal/mol): -1608.215205704
Atomization free energy at 298.15 K (kcal/mol): -1482.899148368