Molecule SMILES: CC#CC1OC1C1CN1
Rotational constants A, B, C (GHz): 2.79471, 1.06525, 0.84898
Dipole moment mu (Debye): 1.476
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1397.6839
Zero-point vibrational energy (Hartree): 0.146228
Internal energy at 0 K (Hartree): -401.871461
Internal energy at 298.15 K (Hartree): -401.862006
Enthalpy at 298.15 K (Hartree): -401.861062
Free energy at 298.15 K (Hartree): -401.90772
Heat capacity at 298.15 K (cal/mol K): 32.974
Atomization energy at 0 K (kcal/mol): -1752.7330384401
Atomization energy at 298.15 K (kcal/mol): -1762.7982828
Atomization enthalpy at 298.15 K (kcal/mol): -1772.874194813
Atomization free energy at 298.15 K (kcal/mol): -1632.608363061