Molecule SMILES: CC(C)N(C)C(C)C#N
Rotational constants A, B, C (GHz): 2.67232, 1.04022, 0.89888
Dipole moment mu (Debye): 4.2814
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1423.2968
Zero-point vibrational energy (Hartree): 0.203639
Internal energy at 0 K (Hartree): -384.473357
Internal energy at 298.15 K (Hartree): -384.462368
Enthalpy at 298.15 K (Hartree): -384.461424
Free energy at 298.15 K (Hartree): -384.509176
Heat capacity at 298.15 K (cal/mol K): 40.309
Atomization energy at 0 K (kcal/mol): -2117.4720171811
Atomization energy at 298.15 K (kcal/mol): -2131.0174264551
Atomization enthalpy at 298.15 K (kcal/mol): -2144.058318493
Atomization free energy at 298.15 K (kcal/mol): -1963.5917501651