Molecule SMILES: CC1CCOC(=N1)C#C
Rotational constants A, B, C (GHz): 2.95891, 1.23973, 0.91517
Dipole moment mu (Debye): 1.9797
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1276.24
Zero-point vibrational energy (Hartree): 0.147335
Internal energy at 0 K (Hartree): -401.934364
Internal energy at 298.15 K (Hartree): -401.925734
Enthalpy at 298.15 K (Hartree): -401.924789
Free energy at 298.15 K (Hartree): -401.967616
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -1792.2052370671
Atomization energy at 298.15 K (kcal/mol): -1802.788176352
Atomization enthalpy at 298.15 K (kcal/mol): -1812.863460856
Atomization free energy at 298.15 K (kcal/mol): -1670.1936421251