Molecule SMILES: N#CC1C2CC3C2CN13
Rotational constants A, B, C (GHz): 3.57066, 1.57773, 1.36654
Dipole moment mu (Debye): 4.9805
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 952.9894
Zero-point vibrational energy (Hartree): 0.139299
Internal energy at 0 K (Hartree): -380.82032
Internal energy at 298.15 K (Hartree): -380.813869
Enthalpy at 298.15 K (Hartree): -380.812925
Free energy at 298.15 K (Hartree): -380.851042
Heat capacity at 298.15 K (cal/mol K): 26.556
Atomization energy at 0 K (kcal/mol): -1708.71328209
Atomization energy at 298.15 K (kcal/mol): -1719.7750107421
Atomization enthalpy at 298.15 K (kcal/mol): -1729.25792675
Atomization free energy at 298.15 K (kcal/mol): -1591.747487017