Molecule SMILES: c1c([nH]c(=O)[nH]1)N2CC2
Rotational constants A, B, C (GHz): 4.992, 1.03761, 0.89845
Dipole moment mu (Debye): 4.5849
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.1819
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1249.8088
Zero-point vibrational energy (Hartree): 0.125846
Internal energy at 0 K (Hartree): -434.088554
Internal energy at 298.15 K (Hartree): -434.08053
Enthalpy at 298.15 K (Hartree): -434.079586
Free energy at 298.15 K (Hartree): -434.121424
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -1591.752507089
Atomization energy at 298.15 K (kcal/mol): -1600.9373563221
Atomization enthalpy at 298.15 K (kcal/mol): -1609.827276325
Atomization free energy at 298.15 K (kcal/mol): -1482.255951643