Molecule SMILES: NC(C#N)C1=CCCC1
Rotational constants A, B, C (GHz): 2.97649, 1.0291, 0.9662
Dipole moment mu (Debye): 4.6205
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1319.0108
Zero-point vibrational energy (Hartree): 0.160912
Internal energy at 0 K (Hartree): -382.091272
Internal energy at 298.15 K (Hartree): -382.082264
Enthalpy at 298.15 K (Hartree): -382.08132
Free energy at 298.15 K (Hartree): -382.125579
Heat capacity at 298.15 K (cal/mol K): 33.021
Atomization energy at 0 K (kcal/mol): -1878.395480744
Atomization energy at 298.15 K (kcal/mol): -1889.629774371
Atomization enthalpy at 298.15 K (kcal/mol): -1900.298682389
Atomization free energy at 298.15 K (kcal/mol): -1750.308343664