Molecule SMILES: CC1=CC2NCC1C2=O
Rotational constants A, B, C (GHz): 2.50891, 1.62904, 1.43292
Dipole moment mu (Debye): 2.0037
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1011.2754
Zero-point vibrational energy (Hartree): 0.149588
Internal energy at 0 K (Hartree): -401.961406
Internal energy at 298.15 K (Hartree): -401.953772
Enthalpy at 298.15 K (Hartree): -401.952828
Free energy at 298.15 K (Hartree): -401.993351
Heat capacity at 298.15 K (cal/mol K): 29.908
Atomization energy at 0 K (kcal/mol): -1809.174335445
Atomization energy at 298.15 K (kcal/mol): -1820.3822736941
Atomization enthalpy at 298.15 K (kcal/mol): -1830.458185707
Atomization free energy at 298.15 K (kcal/mol): -1686.3425862401