Molecule SMILES: CCC(NC(C)C)C#N
Rotational constants A, B, C (GHz): 2.34209, 0.94461, 0.72594
Dipole moment mu (Debye): 4.7135
Isotropic polarizability alpha (Bohr^3): 87.28
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1648.7985
Zero-point vibrational energy (Hartree): 0.203628
Internal energy at 0 K (Hartree): -384.484801
Internal energy at 298.15 K (Hartree): -384.473501
Enthalpy at 298.15 K (Hartree): -384.472557
Free energy at 298.15 K (Hartree): -384.522205
Heat capacity at 298.15 K (cal/mol K): 40.448
Atomization energy at 0 K (kcal/mol): -2124.653230177
Atomization energy at 298.15 K (kcal/mol): -2138.0034841521
Atomization enthalpy at 298.15 K (kcal/mol): -2151.04437619
Atomization free energy at 298.15 K (kcal/mol): -1971.767564926