Molecule SMILES: CC1(N)C(N)C1C#N
Rotational constants A, B, C (GHz): 2.83655, 1.69305, 1.46522
Dipole moment mu (Debye): 4.4134
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 940.6123
Zero-point vibrational energy (Hartree): 0.141922
Internal energy at 0 K (Hartree): -360.034498
Internal energy at 298.15 K (Hartree): -360.025504
Enthalpy at 298.15 K (Hartree): -360.02456
Free energy at 298.15 K (Hartree): -360.067514
Heat capacity at 298.15 K (cal/mol K): 32.9
Atomization energy at 0 K (kcal/mol): -1598.013164382
Atomization energy at 298.15 K (kcal/mol): -1607.477882629
Atomization enthalpy at 298.15 K (kcal/mol): -1616.961426146
Atomization free energy at 298.15 K (kcal/mol): -1484.620405555