Molecule SMILES: N#CC1C2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.41093, 1.54908, 1.11642
Dipole moment mu (Debye): 4.334
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2886
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1055.8611
Zero-point vibrational energy (Hartree): 0.102457
Internal energy at 0 K (Hartree): -395.676964
Internal energy at 298.15 K (Hartree): -395.669641
Enthalpy at 298.15 K (Hartree): -395.668697
Free energy at 298.15 K (Hartree): -395.709049
Heat capacity at 298.15 K (cal/mol K): 27.385
Atomization energy at 0 K (kcal/mol): -1470.494550456
Atomization energy at 298.15 K (kcal/mol): -1478.3428055191
Atomization enthalpy at 298.15 K (kcal/mol): -1486.046733512
Atomization free energy at 298.15 K (kcal/mol): -1374.132385889