Molecule SMILES: N#CC1CN=C2OCC12
Rotational constants A, B, C (GHz): 2.65574, 1.67606, 1.27641
Dipole moment mu (Debye): 4.5689
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 978.3016
Zero-point vibrational energy (Hartree): 0.114617
Internal energy at 0 K (Hartree): -416.791667
Internal energy at 298.15 K (Hartree): -416.784549
Enthalpy at 298.15 K (Hartree): -416.783605
Free energy at 298.15 K (Hartree): -416.823522
Heat capacity at 298.15 K (cal/mol K): 26.809
Atomization energy at 0 K (kcal/mol): -1554.400033864
Atomization energy at 298.15 K (kcal/mol): -1563.2654810161
Atomization enthalpy at 298.15 K (kcal/mol): -1571.562405014
Atomization free energy at 298.15 K (kcal/mol): -1451.260144588