Molecule SMILES: CCC1(C#N)C(C)C1C
Rotational constants A, B, C (GHz): 1.87646, 1.33436, 1.10857
Dipole moment mu (Debye): 4.4467
Isotropic polarizability alpha (Bohr^3): 87.48
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1293.0774
Zero-point vibrational energy (Hartree): 0.192763
Internal energy at 0 K (Hartree): -367.231158
Internal energy at 298.15 K (Hartree): -367.220629
Enthalpy at 298.15 K (Hartree): -367.219685
Free energy at 298.15 K (Hartree): -367.26628
Heat capacity at 298.15 K (cal/mol K): 38.502
Atomization energy at 0 K (kcal/mol): -2114.436756148
Atomization energy at 298.15 K (kcal/mol): -2127.382894327
Atomization enthalpy at 298.15 K (kcal/mol): -2139.83079036
Atomization free energy at 298.15 K (kcal/mol): -1967.112703164