Molecule SMILES: N#CCC1OC11CCC1
Rotational constants A, B, C (GHz): 5.12095, 0.82388, 0.78159
Dipole moment mu (Debye): 5.2758
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1465.025
Zero-point vibrational energy (Hartree): 0.146969
Internal energy at 0 K (Hartree): -401.935253
Internal energy at 298.15 K (Hartree): -401.926616
Enthalpy at 298.15 K (Hartree): -401.925671
Free energy at 298.15 K (Hartree): -401.969465
Heat capacity at 298.15 K (cal/mol K): 31.598
Atomization energy at 0 K (kcal/mol): -1792.763092568
Atomization energy at 298.15 K (kcal/mol): -1803.3416392901
Atomization enthalpy at 298.15 K (kcal/mol): -1813.416923794
Atomization free energy at 298.15 K (kcal/mol): -1671.353906266