Molecule SMILES: N#CC1OC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.62403, 1.01272, 0.94501
Dipole moment mu (Debye): 2.879
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1164.1565
Zero-point vibrational energy (Hartree): 0.088972
Internal energy at 0 K (Hartree): -415.57627
Internal energy at 298.15 K (Hartree): -415.568741
Enthalpy at 298.15 K (Hartree): -415.567797
Free energy at 298.15 K (Hartree): -415.608643
Heat capacity at 298.15 K (cal/mol K): 27.407
Atomization energy at 0 K (kcal/mol): -1419.5790977051
Atomization energy at 298.15 K (kcal/mol): -1426.40953317
Atomization enthalpy at 298.15 K (kcal/mol): -1433.520465158
Atomization free energy at 298.15 K (kcal/mol): -1330.135219863