Molecule SMILES: N#CC1CCCOC=N1
Rotational constants A, B, C (GHz): 3.38355, 1.18371, 0.91899
Dipole moment mu (Debye): 5.4587
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1222.3081
Zero-point vibrational energy (Hartree): 0.137757
Internal energy at 0 K (Hartree): -418.023603
Internal energy at 298.15 K (Hartree): -418.01554
Enthalpy at 298.15 K (Hartree): -418.014596
Free energy at 298.15 K (Hartree): -418.05691
Heat capacity at 298.15 K (cal/mol K): 29.714
Atomization energy at 0 K (kcal/mol): -1699.599341374
Atomization energy at 298.15 K (kcal/mol): -1709.648898009
Atomization enthalpy at 298.15 K (kcal/mol): -1719.131814017
Atomization free energy at 298.15 K (kcal/mol): -1583.9996333941