Molecule SMILES: N#CC1OCC2CC1C2
Rotational constants A, B, C (GHz): 3.0496, 1.48515, 1.32785
Dipole moment mu (Debye): 4.249
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1013.2386
Zero-point vibrational energy (Hartree): 0.150419
Internal energy at 0 K (Hartree): -401.947734
Internal energy at 298.15 K (Hartree): -401.940452
Enthalpy at 298.15 K (Hartree): -401.939508
Free energy at 298.15 K (Hartree): -401.979525
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1800.595032397
Atomization energy at 298.15 K (kcal/mol): -1812.023853814
Atomization enthalpy at 298.15 K (kcal/mol): -1822.099765827
Atomization free energy at 298.15 K (kcal/mol): -1677.666646806