Molecule SMILES: N#CC1COCC11CN1
Rotational constants A, B, C (GHz): 2.12353, 1.76684, 1.17581
Dipole moment mu (Debye): 3.1444
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1063.7886
Zero-point vibrational energy (Hartree): 0.137661
Internal energy at 0 K (Hartree): -417.989879
Internal energy at 298.15 K (Hartree): -417.981948
Enthalpy at 298.15 K (Hartree): -417.981003
Free energy at 298.15 K (Hartree): -418.023227
Heat capacity at 298.15 K (cal/mol K): 29.483
Atomization energy at 0 K (kcal/mol): -1678.437227858
Atomization energy at 298.15 K (kcal/mol): -1688.569615681
Atomization enthalpy at 298.15 K (kcal/mol): -1698.05190418
Atomization free energy at 298.15 K (kcal/mol): -1562.863247747