Molecule SMILES: CN1CCOC(C1)C#C
Rotational constants A, B, C (GHz): 3.00715, 1.17393, 0.8891
Dipole moment mu (Debye): 1.5134
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1323.2798
Zero-point vibrational energy (Hartree): 0.170763
Internal energy at 0 K (Hartree): -403.102339
Internal energy at 298.15 K (Hartree): -403.093509
Enthalpy at 298.15 K (Hartree): -403.092565
Free energy at 298.15 K (Hartree): -403.135545
Heat capacity at 298.15 K (cal/mol K): 33.971
Atomization energy at 0 K (kcal/mol): -1897.268441428
Atomization energy at 298.15 K (kcal/mol): -1909.502984401
Atomization enthalpy at 298.15 K (kcal/mol): -1920.764888424
Atomization free energy at 298.15 K (kcal/mol): -1761.8570193