Molecule SMILES: CCC1C2NC1C2=O
Rotational constants A, B, C (GHz): 5.14742, 1.30013, 1.23536
Dipole moment mu (Debye): 2.0104
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1027.8364
Zero-point vibrational energy (Hartree): 0.142567
Internal energy at 0 K (Hartree): -363.808298
Internal energy at 298.15 K (Hartree): -363.800846
Enthalpy at 298.15 K (Hartree): -363.799902
Free energy at 298.15 K (Hartree): -363.84021
Heat capacity at 298.15 K (cal/mol K): 27.934
Atomization energy at 0 K (kcal/mol): -1616.945738421
Atomization energy at 298.15 K (kcal/mol): -1627.378703055
Atomization enthalpy at 298.15 K (kcal/mol): -1636.862246572
Atomization free energy at 298.15 K (kcal/mol): -1503.2203998241