Molecule SMILES: NC1(CCC=CC1)C#N
Rotational constants A, B, C (GHz): 2.25028, 1.49441, 1.38588
Dipole moment mu (Debye): 4.3648
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1071.8681
Zero-point vibrational energy (Hartree): 0.161198
Internal energy at 0 K (Hartree): -382.096042
Internal energy at 298.15 K (Hartree): -382.087545
Enthalpy at 298.15 K (Hartree): -382.0866
Free energy at 298.15 K (Hartree): -382.128721
Heat capacity at 298.15 K (cal/mol K): 33.015
Atomization energy at 0 K (kcal/mol): -1881.388698674
Atomization energy at 298.15 K (kcal/mol): -1892.9436494
Atomization enthalpy at 298.15 K (kcal/mol): -1903.611929909
Atomization free energy at 298.15 K (kcal/mol): -1752.279976942