Molecule SMILES: CC(C(N)C#N)N1CC1
Rotational constants A, B, C (GHz): 3.17762, 1.0347, 0.85938
Dipole moment mu (Debye): 4.848
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1366.4248
Zero-point vibrational energy (Hartree): 0.170786
Internal energy at 0 K (Hartree): -399.299669
Internal energy at 298.15 K (Hartree): -399.28995
Enthalpy at 298.15 K (Hartree): -399.289006
Free energy at 298.15 K (Hartree): -399.334382
Heat capacity at 298.15 K (cal/mol K): 35.889
Atomization energy at 0 K (kcal/mol): -1860.219682559
Atomization energy at 298.15 K (kcal/mol): -1871.895742522
Atomization enthalpy at 298.15 K (kcal/mol): -1883.157646545
Atomization free energy at 298.15 K (kcal/mol): -1725.393726328