Molecule SMILES: CCC(N)(C#N)C(C)C
Rotational constants A, B, C (GHz): 2.00886, 1.37277, 1.01968
Dipole moment mu (Debye): 4.1389
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1318.3273
Zero-point vibrational energy (Hartree): 0.203818
Internal energy at 0 K (Hartree): -384.489692
Internal energy at 298.15 K (Hartree): -384.47841
Enthalpy at 298.15 K (Hartree): -384.477466
Free energy at 298.15 K (Hartree): -384.525511
Heat capacity at 298.15 K (cal/mol K): 41.443
Atomization energy at 0 K (kcal/mol): -2127.722376696
Atomization energy at 298.15 K (kcal/mol): -2141.083925833
Atomization enthalpy at 298.15 K (kcal/mol): -2154.124817871
Atomization free energy at 298.15 K (kcal/mol): -1973.84210968