Molecule SMILES: N#CC12CC3CN1C23
Rotational constants A, B, C (GHz): 5.43501, 1.73748, 1.57186
Dipole moment mu (Debye): 5.2791
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 803.8013
Zero-point vibrational energy (Hartree): 0.109159
Internal energy at 0 K (Hartree): -341.526772
Internal energy at 298.15 K (Hartree): -341.520781
Enthalpy at 298.15 K (Hartree): -341.519837
Free energy at 298.15 K (Hartree): -341.55677
Heat capacity at 298.15 K (cal/mol K): 23.47
Atomization energy at 0 K (kcal/mol): -1428.69994102
Atomization energy at 298.15 K (kcal/mol): -1437.384038071
Atomization enthalpy at 298.15 K (kcal/mol): -1445.088593573
Atomization free energy at 298.15 K (kcal/mol): -1333.777909608