Molecule SMILES: CC(N)C(C)(N)C#N
Rotational constants A, B, C (GHz): 2.60329, 1.71864, 1.40448
Dipole moment mu (Debye): 5.7723
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 993.6639
Zero-point vibrational energy (Hartree): 0.164372
Internal energy at 0 K (Hartree): -361.244767
Internal energy at 298.15 K (Hartree): -361.234931
Enthalpy at 298.15 K (Hartree): -361.233987
Free energy at 298.15 K (Hartree): -361.278481
Heat capacity at 298.15 K (cal/mol K): 36.247
Atomization energy at 0 K (kcal/mol): -1729.616234389
Atomization energy at 298.15 K (kcal/mol): -1740.3296955461
Atomization enthalpy at 298.15 K (kcal/mol): -1750.999231073
Atomization free energy at 298.15 K (kcal/mol): -1603.290515072