Molecule SMILES: CCCNC(C)(C)C#N
Rotational constants A, B, C (GHz): 3.12526, 0.74444, 0.70141
Dipole moment mu (Debye): 4.2931
Isotropic polarizability alpha (Bohr^3): 87.34
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1754.854
Zero-point vibrational energy (Hartree): 0.203656
Internal energy at 0 K (Hartree): -384.48448
Internal energy at 298.15 K (Hartree): -384.47318
Enthalpy at 298.15 K (Hartree): -384.472236
Free energy at 298.15 K (Hartree): -384.521379
Heat capacity at 298.15 K (cal/mol K): 40.587
Atomization energy at 0 K (kcal/mol): -2124.4517997881
Atomization energy at 298.15 K (kcal/mol): -2137.8020537631
Atomization enthalpy at 298.15 K (kcal/mol): -2150.842945801
Atomization free energy at 298.15 K (kcal/mol): -1971.2492424921