Molecule SMILES: Cc1ccnn1C=O
Rotational constants A, B, C (GHz): 3.34832, 2.0889, 1.29678
Dipole moment mu (Debye): 4.8535
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 886.1429
Zero-point vibrational energy (Hartree): 0.108254
Internal energy at 0 K (Hartree): -378.762564
Internal energy at 298.15 K (Hartree): -378.755548
Enthalpy at 298.15 K (Hartree): -378.754604
Free energy at 298.15 K (Hartree): -378.793867
Heat capacity at 298.15 K (cal/mol K): 25.372
Atomization energy at 0 K (kcal/mol): -1439.985690385
Atomization energy at 298.15 K (kcal/mol): -1448.025963202
Atomization enthalpy at 298.15 K (kcal/mol): -1455.730518704
Atomization free energy at 298.15 K (kcal/mol): -1345.626534546