Molecule SMILES: CCC1NC11CN2CC12
Rotational constants A, B, C (GHz): 4.26704, 0.93331, 0.91483
Dipole moment mu (Debye): 2.2376
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1396.0092
Zero-point vibrational energy (Hartree): 0.182938
Internal energy at 0 K (Hartree): -383.197655
Internal energy at 298.15 K (Hartree): -383.188974
Enthalpy at 298.15 K (Hartree): -383.188029
Free energy at 298.15 K (Hartree): -383.231194
Heat capacity at 298.15 K (cal/mol K): 33.402
Atomization energy at 0 K (kcal/mol): -1944.809150777
Atomization energy at 298.15 K (kcal/mol): -1958.025745335
Atomization enthalpy at 298.15 K (kcal/mol): -1969.880017854
Atomization free energy at 298.15 K (kcal/mol): -1802.8691250131