Molecule SMILES: Cc1c(ccn1C=O)N
Rotational constants A, B, C (GHz): 3.24783, 1.27549, 0.92213
Dipole moment mu (Debye): 3.7846
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1217.9586
Zero-point vibrational energy (Hartree): 0.136478
Internal energy at 0 K (Hartree): -418.065039
Internal energy at 298.15 K (Hartree): -418.056199
Enthalpy at 298.15 K (Hartree): -418.055255
Free energy at 298.15 K (Hartree): -418.098493
Heat capacity at 298.15 K (cal/mol K): 32.486
Atomization energy at 0 K (kcal/mol): -1725.6008042981
Atomization energy at 298.15 K (kcal/mol): -1735.16278644
Atomization enthalpy at 298.15 K (kcal/mol): -1744.645702448
Atomization free energy at 298.15 K (kcal/mol): -1610.0933401411