Molecule SMILES: CC1C(C)C1C(N)C#N
Rotational constants A, B, C (GHz): 2.25007, 1.24733, 0.93235
Dipole moment mu (Debye): 4.8202
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1328.6924
Zero-point vibrational energy (Hartree): 0.18197
Internal energy at 0 K (Hartree): -383.265583
Internal energy at 298.15 K (Hartree): -383.255191
Enthalpy at 298.15 K (Hartree): -383.254247
Free energy at 298.15 K (Hartree): -383.301038
Heat capacity at 298.15 K (cal/mol K): 37.694
Atomization energy at 0 K (kcal/mol): -1987.4345821291
Atomization energy at 298.15 K (kcal/mol): -1999.5775087881
Atomization enthalpy at 298.15 K (kcal/mol): -2011.432408816
Atomization free energy at 298.15 K (kcal/mol): -1846.6968636091