Molecule SMILES: CC(C)NCC#N
Rotational constants A, B, C (GHz): 6.56457, 1.20513, 1.07687
Dipole moment mu (Debye): 4.2551
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1084.6075
Zero-point vibrational energy (Hartree): 0.147574
Internal energy at 0 K (Hartree): -305.906809
Internal energy at 298.15 K (Hartree): -305.898377
Enthalpy at 298.15 K (Hartree): -305.897433
Free energy at 298.15 K (Hartree): -305.939892
Heat capacity at 298.15 K (cal/mol K): 29.501
Atomization energy at 0 K (kcal/mol): -1570.339389973
Atomization energy at 298.15 K (kcal/mol): -1580.156768278
Atomization enthalpy at 298.15 K (kcal/mol): -1589.640939304
Atomization free energy at 298.15 K (kcal/mol): -1459.738418687