Molecule SMILES: c1c[nH]nc1N2CCC2
Rotational constants A, B, C (GHz): 4.98768, 1.09112, 0.92443
Dipole moment mu (Debye): 1.4275
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.1861
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1251.7865
Zero-point vibrational energy (Hartree): 0.150801
Internal energy at 0 K (Hartree): -398.127036
Internal energy at 298.15 K (Hartree): -398.119272
Enthalpy at 298.15 K (Hartree): -398.118328
Free energy at 298.15 K (Hartree): -398.159844
Heat capacity at 298.15 K (cal/mol K): 29.197
Atomization energy at 0 K (kcal/mol): -1752.233541276
Atomization energy at 298.15 K (kcal/mol): -1763.3592758461
Atomization enthalpy at 298.15 K (kcal/mol): -1773.435187859
Atomization free energy at 298.15 K (kcal/mol): -1629.5831421721