Molecule SMILES: c1ncn(n1)CCC=O
Rotational constants A, B, C (GHz): 6.43367, 0.72385, 0.68723
Dipole moment mu (Debye): 1.5013
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1558.6361
Zero-point vibrational energy (Hartree): 0.12539
Internal energy at 0 K (Hartree): -434.095188
Internal energy at 298.15 K (Hartree): -434.086918
Enthalpy at 298.15 K (Hartree): -434.085974
Free energy at 298.15 K (Hartree): -434.13009
Heat capacity at 298.15 K (cal/mol K): 28.231
Atomization energy at 0 K (kcal/mol): -1595.9154017951
Atomization energy at 298.15 K (kcal/mol): -1604.9458838141
Atomization enthalpy at 298.15 K (kcal/mol): -1613.835803817
Atomization free energy at 298.15 K (kcal/mol): -1487.6939446371