Molecule SMILES: CC(C#N)C1CCCC1
Rotational constants A, B, C (GHz): 2.88059, 1.07798, 0.82638
Dipole moment mu (Debye): 4.0556
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.3101
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.3477
Electronic spatial extent r2 (Bohr^2): 1425.8561
Zero-point vibrational energy (Hartree): 0.195576
Internal energy at 0 K (Hartree): -367.25523
Internal energy at 298.15 K (Hartree): -367.245704
Enthalpy at 298.15 K (Hartree): -367.244759
Free energy at 298.15 K (Hartree): -367.290727
Heat capacity at 298.15 K (cal/mol K): 34.934
Atomization energy at 0 K (kcal/mol): -2129.542152796
Atomization energy at 298.15 K (kcal/mol): -2143.117682502
Atomization enthalpy at 298.15 K (kcal/mol): -2155.564951026
Atomization free energy at 298.15 K (kcal/mol): -1982.453415687