Molecule SMILES: NC1(CCCC=C1)C#N
Rotational constants A, B, C (GHz): 2.44971, 1.35975, 1.2701
Dipole moment mu (Debye): 4.5575
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1119.6119
Zero-point vibrational energy (Hartree): 0.161352
Internal energy at 0 K (Hartree): -382.095509
Internal energy at 298.15 K (Hartree): -382.087008
Enthalpy at 298.15 K (Hartree): -382.086064
Free energy at 298.15 K (Hartree): -382.128348
Heat capacity at 298.15 K (cal/mol K): 32.965
Atomization energy at 0 K (kcal/mol): -1881.054236377
Atomization energy at 298.15 K (kcal/mol): -1892.6066770671
Atomization enthalpy at 298.15 K (kcal/mol): -1903.275585085
Atomization free energy at 298.15 K (kcal/mol): -1752.0459160851