Molecule SMILES: N#CC12CC(C1)OCC2
Rotational constants A, B, C (GHz): 3.51264, 1.35142, 1.17233
Dipole moment mu (Debye): 2.92
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1064.7287
Zero-point vibrational energy (Hartree): 0.150325
Internal energy at 0 K (Hartree): -401.952007
Internal energy at 298.15 K (Hartree): -401.944671
Enthalpy at 298.15 K (Hartree): -401.943726
Free energy at 298.15 K (Hartree): -401.983594
Heat capacity at 298.15 K (cal/mol K): 29.261
Atomization energy at 0 K (kcal/mol): -1803.276378354
Atomization energy at 298.15 K (kcal/mol): -1814.6713142851
Atomization enthalpy at 298.15 K (kcal/mol): -1824.746598789
Atomization free energy at 298.15 K (kcal/mol): -1680.219980927