Molecule SMILES: c1c(c([nH]n1)N)CC=O
Rotational constants A, B, C (GHz): 3.15415, 1.29795, 0.98597
Dipole moment mu (Debye): 1.5922
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1150.8126
Zero-point vibrational energy (Hartree): 0.12558
Internal energy at 0 K (Hartree): -434.093472
Internal energy at 298.15 K (Hartree): -434.085022
Enthalpy at 298.15 K (Hartree): -434.084078
Free energy at 298.15 K (Hartree): -434.12683
Heat capacity at 298.15 K (cal/mol K): 30.817
Atomization energy at 0 K (kcal/mol): -1594.8385963511
Atomization energy at 298.15 K (kcal/mol): -1603.75612675
Atomization enthalpy at 298.15 K (kcal/mol): -1612.646046753
Atomization free energy at 298.15 K (kcal/mol): -1485.648265297