Molecule SMILES: N#CC12CC(C1)OC=N2
Rotational constants A, B, C (GHz): 3.85211, 1.4426, 1.25136
Dipole moment mu (Debye): 4.8278
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 972.9961
Zero-point vibrational energy (Hartree): 0.115128
Internal energy at 0 K (Hartree): -416.811871
Internal energy at 298.15 K (Hartree): -416.805181
Enthalpy at 298.15 K (Hartree): -416.804237
Free energy at 298.15 K (Hartree): -416.842852
Heat capacity at 298.15 K (cal/mol K): 26.512
Atomization energy at 0 K (kcal/mol): -1567.0782257
Atomization energy at 298.15 K (kcal/mol): -1576.2122467041
Atomization enthalpy at 298.15 K (kcal/mol): -1584.509170702
Atomization free energy at 298.15 K (kcal/mol): -1463.389893558