Molecule SMILES: c1c(c(n[nH]1)N)CC=O
Rotational constants A, B, C (GHz): 3.28001, 1.24017, 0.95249
Dipole moment mu (Debye): 3.5514
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1178.2717
Zero-point vibrational energy (Hartree): 0.125048
Internal energy at 0 K (Hartree): -434.094795
Internal energy at 298.15 K (Hartree): -434.086113
Enthalpy at 298.15 K (Hartree): -434.085169
Free energy at 298.15 K (Hartree): -434.129028
Heat capacity at 298.15 K (cal/mol K): 31.414
Atomization energy at 0 K (kcal/mol): -1595.668790758
Atomization energy at 298.15 K (kcal/mol): -1604.440739069
Atomization enthalpy at 298.15 K (kcal/mol): -1613.330659072
Atomization free energy at 298.15 K (kcal/mol): -1487.027530079