Molecule SMILES: c1c2n(c(=O)o1)CCC2
Rotational constants A, B, C (GHz): 3.22369, 1.62847, 1.1135
Dipole moment mu (Debye): 5.5635
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1037.9908
Zero-point vibrational energy (Hartree): 0.127492
Internal energy at 0 K (Hartree): -437.950977
Internal energy at 298.15 K (Hartree): -437.94397
Enthalpy at 298.15 K (Hartree): -437.943026
Free energy at 298.15 K (Hartree): -437.982618
Heat capacity at 298.15 K (cal/mol K): 26.88
Atomization energy at 0 K (kcal/mol): -1666.2968112351
Atomization energy at 298.15 K (kcal/mol): -1676.12046463
Atomization enthalpy at 298.15 K (kcal/mol): -1685.010384633
Atomization free energy at 298.15 K (kcal/mol): -1556.389237394