Molecule SMILES: CC1C2C=CC11CCN21
Rotational constants A, B, C (GHz): 2.72006, 1.77386, 1.55506
Dipole moment mu (Debye): 1.2858
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 976.4275
Zero-point vibrational energy (Hartree): 0.172054
Internal energy at 0 K (Hartree): -365.914187
Internal energy at 298.15 K (Hartree): -365.90692
Enthalpy at 298.15 K (Hartree): -365.905975
Free energy at 298.15 K (Hartree): -365.945181
Heat capacity at 298.15 K (cal/mol K): 30.895
Atomization energy at 0 K (kcal/mol): -1915.8772208231
Atomization energy at 298.15 K (kcal/mol): -1929.0931878721
Atomization enthalpy at 298.15 K (kcal/mol): -1940.354464386
Atomization free energy at 298.15 K (kcal/mol): -1779.3337724591