Molecule SMILES: N#CC12CC3CN(C1)C23
Rotational constants A, B, C (GHz): 3.94773, 1.41578, 1.24353
Dipole moment mu (Debye): 4.0264
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1008.6645
Zero-point vibrational energy (Hartree): 0.138632
Internal energy at 0 K (Hartree): -380.82245
Internal energy at 298.15 K (Hartree): -380.815625
Enthalpy at 298.15 K (Hartree): -380.814681
Free energy at 298.15 K (Hartree): -380.853561
Heat capacity at 298.15 K (cal/mol K): 27.395
Atomization energy at 0 K (kcal/mol): -1710.04987626
Atomization energy at 298.15 K (kcal/mol): -1720.8769165461
Atomization enthalpy at 298.15 K (kcal/mol): -1730.359832554
Atomization free energy at 298.15 K (kcal/mol): -1593.3281821881