Molecule SMILES: c1cn[nH]c1CC2CC2
Rotational constants A, B, C (GHz): 4.74471, 0.88487, 0.8295
Dipole moment mu (Debye): 2.666
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1424.9696
Zero-point vibrational energy (Hartree): 0.161905
Internal energy at 0 K (Hartree): -382.080827
Internal energy at 298.15 K (Hartree): -382.072642
Enthalpy at 298.15 K (Hartree): -382.071698
Free energy at 298.15 K (Hartree): -382.115236
Heat capacity at 298.15 K (cal/mol K): 30.614
Atomization energy at 0 K (kcal/mol): -1871.8411492391
Atomization energy at 298.15 K (kcal/mol): -1883.5918827731
Atomization enthalpy at 298.15 K (kcal/mol): -1894.260790791
Atomization free energy at 298.15 K (kcal/mol): -1743.8180180771