Molecule SMILES: c1c(c(c[nH]1)N)C2CC2
Rotational constants A, B, C (GHz): 2.85932, 1.35422, 0.97334
Dipole moment mu (Debye): 1.6834
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.1729
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1220.5345
Zero-point vibrational energy (Hartree): 0.161337
Internal energy at 0 K (Hartree): -382.085974
Internal energy at 298.15 K (Hartree): -382.077314
Enthalpy at 298.15 K (Hartree): -382.076369
Free energy at 298.15 K (Hartree): -382.119412
Heat capacity at 298.15 K (cal/mol K): 33.408
Atomization energy at 0 K (kcal/mol): -1875.070938062
Atomization energy at 298.15 K (kcal/mol): -1886.523604821
Atomization enthalpy at 298.15 K (kcal/mol): -1897.19188533
Atomization free energy at 298.15 K (kcal/mol): -1746.438495661