Molecule SMILES: c1c[nH]c(c1C2CC2)N
Rotational constants A, B, C (GHz): 2.95099, 1.26648, 0.95799
Dipole moment mu (Debye): 1.136
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1249.8479
Zero-point vibrational energy (Hartree): 0.161295
Internal energy at 0 K (Hartree): -382.088901
Internal energy at 298.15 K (Hartree): -382.080249
Enthalpy at 298.15 K (Hartree): -382.079305
Free energy at 298.15 K (Hartree): -382.122656
Heat capacity at 298.15 K (cal/mol K): 33.003
Atomization energy at 0 K (kcal/mol): -1876.907656905
Atomization energy at 298.15 K (kcal/mol): -1888.365343736
Atomization enthalpy at 298.15 K (kcal/mol): -1899.034251754
Atomization free energy at 298.15 K (kcal/mol): -1748.474134857