Molecule SMILES: c1c(c(n[nH]1)N)C2CC2
Rotational constants A, B, C (GHz): 2.98678, 1.33727, 0.97802
Dipole moment mu (Debye): 1.7851
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1199.476
Zero-point vibrational energy (Hartree): 0.150312
Internal energy at 0 K (Hartree): -398.136525
Internal energy at 298.15 K (Hartree): -398.128213
Enthalpy at 298.15 K (Hartree): -398.127268
Free energy at 298.15 K (Hartree): -398.169775
Heat capacity at 298.15 K (cal/mol K): 31.777
Atomization energy at 0 K (kcal/mol): -1758.187974177
Atomization energy at 298.15 K (kcal/mol): -1768.969833815
Atomization enthalpy at 298.15 K (kcal/mol): -1779.045118319
Atomization free energy at 298.15 K (kcal/mol): -1635.814934051