Molecule SMILES: CC1NC11CN2CC12
Rotational constants A, B, C (GHz): 4.43772, 1.51953, 1.47418
Dipole moment mu (Debye): 2.2922
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 939.3205
Zero-point vibrational energy (Hartree): 0.154455
Internal energy at 0 K (Hartree): -343.908929
Internal energy at 298.15 K (Hartree): -343.901568
Enthalpy at 298.15 K (Hartree): -343.900624
Free energy at 298.15 K (Hartree): -343.940334
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1667.821658105
Atomization energy at 298.15 K (kcal/mol): -1679.200278802
Atomization enthalpy at 298.15 K (kcal/mol): -1689.276818324
Atomization free energy at 298.15 K (kcal/mol): -1547.040608312