Molecule SMILES: CCC(C#N)C1CN1
Rotational constants A, B, C (GHz): 3.15651, 1.51469, 1.15625
Dipole moment mu (Debye): 3.1815
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1075.9037
Zero-point vibrational energy (Hartree): 0.154024
Internal energy at 0 K (Hartree): -343.976526
Internal energy at 298.15 K (Hartree): -343.96788
Enthalpy at 298.15 K (Hartree): -343.966935
Free energy at 298.15 K (Hartree): -344.010034
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1710.239383978
Atomization energy at 298.15 K (kcal/mol): -1720.81165561
Atomization enthalpy at 298.15 K (kcal/mol): -1730.887567623
Atomization free energy at 298.15 K (kcal/mol): -1590.7779856121