Molecule SMILES: NC1(C#N)C2C3CC2C13
Rotational constants A, B, C (GHz): 3.46176, 1.46457, 1.18734
Dipole moment mu (Debye): 3.0511
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1039.7989
Zero-point vibrational energy (Hartree): 0.137307
Internal energy at 0 K (Hartree): -380.800984
Internal energy at 298.15 K (Hartree): -380.79354
Enthalpy at 298.15 K (Hartree): -380.792596
Free energy at 298.15 K (Hartree): -380.832659
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1696.579768066
Atomization energy at 298.15 K (kcal/mol): -1707.018380281
Atomization enthalpy at 298.15 K (kcal/mol): -1716.501296289
Atomization free energy at 298.15 K (kcal/mol): -1580.21198907