Molecule SMILES: c1cnn(n1)CCC=O
Rotational constants A, B, C (GHz): 6.21881, 0.73837, 0.70101
Dipole moment mu (Debye): 2.2215
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1543.1856
Zero-point vibrational energy (Hartree): 0.125111
Internal energy at 0 K (Hartree): -434.076954
Internal energy at 298.15 K (Hartree): -434.068628
Enthalpy at 298.15 K (Hartree): -434.067683
Free energy at 298.15 K (Hartree): -434.112433
Heat capacity at 298.15 K (cal/mol K): 28.307
Atomization energy at 0 K (kcal/mol): -1584.473402689
Atomization energy at 298.15 K (kcal/mol): -1593.468744204
Atomization enthalpy at 298.15 K (kcal/mol): -1602.358036698
Atomization free energy at 298.15 K (kcal/mol): -1476.6140182241