Molecule SMILES: CC1CC=C2C3NC3C12
Rotational constants A, B, C (GHz): 2.83533, 1.68883, 1.33616
Dipole moment mu (Debye): 1.5492
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1026.9501
Zero-point vibrational energy (Hartree): 0.172701
Internal energy at 0 K (Hartree): -365.948591
Internal energy at 298.15 K (Hartree): -365.941027
Enthalpy at 298.15 K (Hartree): -365.940083
Free energy at 298.15 K (Hartree): -365.980253
Heat capacity at 298.15 K (cal/mol K): 30.869
Atomization energy at 0 K (kcal/mol): -1937.4660404591
Atomization energy at 298.15 K (kcal/mol): -1950.4956373351
Atomization enthalpy at 298.15 K (kcal/mol): -1961.757541358
Atomization free energy at 298.15 K (kcal/mol): -1801.3417681071