Molecule SMILES: CC1(C)C2NC2C2CN12
Rotational constants A, B, C (GHz): 2.39521, 1.78318, 1.55639
Dipole moment mu (Debye): 2.1469
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1002.554
Zero-point vibrational energy (Hartree): 0.183532
Internal energy at 0 K (Hartree): -383.22751
Internal energy at 298.15 K (Hartree): -383.219424
Enthalpy at 298.15 K (Hartree): -383.21848
Free energy at 298.15 K (Hartree): -383.259295
Heat capacity at 298.15 K (cal/mol K): 33.306
Atomization energy at 0 K (kcal/mol): -1963.543431972
Atomization energy at 298.15 K (kcal/mol): -1977.1333943851
Atomization enthalpy at 298.15 K (kcal/mol): -1988.988294413
Atomization free energy at 298.15 K (kcal/mol): -1820.502755422