Molecule SMILES: N#CC12CN3C1CC23
Rotational constants A, B, C (GHz): 4.29262, 1.97276, 1.61127
Dipole moment mu (Debye): 2.3837
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 785.4155
Zero-point vibrational energy (Hartree): 0.108671
Internal energy at 0 K (Hartree): -341.49653
Internal energy at 298.15 K (Hartree): -341.490477
Enthalpy at 298.15 K (Hartree): -341.489533
Free energy at 298.15 K (Hartree): -341.526671
Heat capacity at 298.15 K (cal/mol K): 23.532
Atomization energy at 0 K (kcal/mol): -1409.722813842
Atomization energy at 298.15 K (kcal/mol): -1418.368005335
Atomization enthalpy at 298.15 K (kcal/mol): -1426.072560837
Atomization free energy at 298.15 K (kcal/mol): -1314.890516217