Molecule SMILES: CCn1c(n[nH]c1=O)N
Rotational constants A, B, C (GHz): 2.06546, 1.86256, 1.05934
Dipole moment mu (Debye): 3.7892
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1118.0688
Zero-point vibrational energy (Hartree): 0.137513
Internal energy at 0 K (Hartree): -451.376592
Internal energy at 298.15 K (Hartree): -451.367595
Enthalpy at 298.15 K (Hartree): -451.366651
Free energy at 298.15 K (Hartree): -451.410543
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1623.552153173
Atomization energy at 298.15 K (kcal/mol): -1633.014361384
Atomization enthalpy at 298.15 K (kcal/mol): -1642.497277392
Atomization free energy at 298.15 K (kcal/mol): -1507.740347151