Molecule SMILES: c1c(c(n[nH]1)C2CC2)N
Rotational constants A, B, C (GHz): 2.92019, 1.34192, 0.98886
Dipole moment mu (Debye): 2.5908
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1202.2713
Zero-point vibrational energy (Hartree): 0.150022
Internal energy at 0 K (Hartree): -398.131167
Internal energy at 298.15 K (Hartree): -398.12267
Enthalpy at 298.15 K (Hartree): -398.121726
Free energy at 298.15 K (Hartree): -398.165397
Heat capacity at 298.15 K (cal/mol K): 31.931
Atomization energy at 0 K (kcal/mol): -1754.825780955
Atomization energy at 298.15 K (kcal/mol): -1765.491551428
Atomization enthalpy at 298.15 K (kcal/mol): -1775.567463441
Atomization free energy at 298.15 K (kcal/mol): -1633.067699649