Molecule SMILES: c1c(nn[nH]1)N2CCC2
Rotational constants A, B, C (GHz): 5.11646, 1.08622, 0.92494
Dipole moment mu (Debye): 4.0012
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1231.9923
Zero-point vibrational energy (Hartree): 0.138866
Internal energy at 0 K (Hartree): -414.161481
Internal energy at 298.15 K (Hartree): -414.153932
Enthalpy at 298.15 K (Hartree): -414.152988
Free energy at 298.15 K (Hartree): -414.194216
Heat capacity at 298.15 K (cal/mol K): 28.011
Atomization energy at 0 K (kcal/mol): -1625.243917437
Atomization energy at 298.15 K (kcal/mol): -1635.615386189
Atomization enthalpy at 298.15 K (kcal/mol): -1645.098302197
Atomization free energy at 298.15 K (kcal/mol): -1508.925084143