Molecule SMILES: CC1C2CN2C1(C)C#N
Rotational constants A, B, C (GHz): 2.37346, 1.46507, 1.31419
Dipole moment mu (Debye): 4.9891
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1090.4343
Zero-point vibrational energy (Hartree): 0.15858
Internal energy at 0 K (Hartree): -382.041055
Internal energy at 298.15 K (Hartree): -382.032159
Enthalpy at 298.15 K (Hartree): -382.031215
Free energy at 298.15 K (Hartree): -382.074134
Heat capacity at 298.15 K (cal/mol K): 33.75
Atomization energy at 0 K (kcal/mol): -1846.883861291
Atomization energy at 298.15 K (kcal/mol): -1858.188435926
Atomization enthalpy at 298.15 K (kcal/mol): -1868.857343944
Atomization free energy at 298.15 K (kcal/mol): -1718.0261431591