Molecule SMILES: c1c(con1)N2CC2
Rotational constants A, B, C (GHz): 6.13213, 1.48223, 1.25974
Dipole moment mu (Debye): 3.686
Isotropic polarizability alpha (Bohr^3): 63.74
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 918.8034
Zero-point vibrational energy (Hartree): 0.108512
Internal energy at 0 K (Hartree): -378.672537
Internal energy at 298.15 K (Hartree): -378.66607
Enthalpy at 298.15 K (Hartree): -378.665125
Free energy at 298.15 K (Hartree): -378.703796
Heat capacity at 298.15 K (cal/mol K): 23.868
Atomization energy at 0 K (kcal/mol): -1383.492937642
Atomization energy at 298.15 K (kcal/mol): -1391.8777129
Atomization enthalpy at 298.15 K (kcal/mol): -1399.581640893
Atomization free energy at 298.15 K (kcal/mol): -1289.106171407