Molecule SMILES: N#CC12CCC1OC=N2
Rotational constants A, B, C (GHz): 2.6996, 1.67765, 1.34377
Dipole moment mu (Debye): 4.4677
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 961.402
Zero-point vibrational energy (Hartree): 0.11446
Internal energy at 0 K (Hartree): -416.821494
Internal energy at 298.15 K (Hartree): -416.814362
Enthalpy at 298.15 K (Hartree): -416.813418
Free energy at 298.15 K (Hartree): -416.853396
Heat capacity at 298.15 K (cal/mol K): 26.928
Atomization energy at 0 K (kcal/mol): -1573.116744807
Atomization energy at 298.15 K (kcal/mol): -1581.9734068331
Atomization enthalpy at 298.15 K (kcal/mol): -1590.270330831
Atomization free energy at 298.15 K (kcal/mol): -1470.006348454