Molecule SMILES: N#CC12C3C4C1CC2N34
Rotational constants A, B, C (GHz): 3.56125, 1.63423, 1.44371
Dipole moment mu (Debye): 3.2126
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 902.6733
Zero-point vibrational energy (Hartree): 0.114868
Internal energy at 0 K (Hartree): -379.59669
Internal energy at 298.15 K (Hartree): -379.59047
Enthalpy at 298.15 K (Hartree): -379.589526
Free energy at 298.15 K (Hartree): -379.627266
Heat capacity at 298.15 K (cal/mol K): 25.182
Atomization energy at 0 K (kcal/mol): -1568.7260643341
Atomization energy at 298.15 K (kcal/mol): -1578.155642077
Atomization enthalpy at 298.15 K (kcal/mol): -1586.452566075
Atomization free energy at 298.15 K (kcal/mol): -1465.0396147191