Molecule SMILES: Cc1c(=O)ncn(n1)C
Rotational constants A, B, C (GHz): 3.07019, 1.47471, 1.00866
Dipole moment mu (Debye): 5.7785
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1140.6337
Zero-point vibrational energy (Hartree): 0.124757
Internal energy at 0 K (Hartree): -434.103758
Internal energy at 298.15 K (Hartree): -434.095367
Enthalpy at 298.15 K (Hartree): -434.094422
Free energy at 298.15 K (Hartree): -434.137128
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1601.293153925
Atomization energy at 298.15 K (kcal/mol): -1610.247707355
Atomization enthalpy at 298.15 K (kcal/mol): -1619.136999849
Atomization free energy at 298.15 K (kcal/mol): -1492.110352979