Molecule SMILES: CCC(CC)(C#N)NC
Rotational constants A, B, C (GHz): 1.65869, 1.50673, 1.06621
Dipole moment mu (Debye): 4.3686
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1315.2786
Zero-point vibrational energy (Hartree): 0.204296
Internal energy at 0 K (Hartree): -384.480684
Internal energy at 298.15 K (Hartree): -384.469608
Enthalpy at 298.15 K (Hartree): -384.468663
Free energy at 298.15 K (Hartree): -384.516355
Heat capacity at 298.15 K (cal/mol K): 40.485
Atomization energy at 0 K (kcal/mol): -2122.069775624
Atomization energy at 298.15 K (kcal/mol): -2135.5605916151
Atomization enthalpy at 298.15 K (kcal/mol): -2148.600856144
Atomization free energy at 298.15 K (kcal/mol): -1968.096637276