Molecule SMILES: CC1C=CC2N3CC12C3
Rotational constants A, B, C (GHz): 2.85303, 1.74438, 1.3475
Dipole moment mu (Debye): 2.2161
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1015.5898
Zero-point vibrational energy (Hartree): 0.172996
Internal energy at 0 K (Hartree): -365.913746
Internal energy at 298.15 K (Hartree): -365.906536
Enthalpy at 298.15 K (Hartree): -365.905592
Free energy at 298.15 K (Hartree): -365.944914
Heat capacity at 298.15 K (cal/mol K): 30.123
Atomization energy at 0 K (kcal/mol): -1915.600489354
Atomization energy at 298.15 K (kcal/mol): -1928.8522244161
Atomization enthalpy at 298.15 K (kcal/mol): -1940.114128439
Atomization free energy at 298.15 K (kcal/mol): -1779.166227556