Molecule SMILES: C#CCN1CCOCC1
Rotational constants A, B, C (GHz): 3.89029, 0.97644, 0.83014
Dipole moment mu (Debye): 0.9132
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1387.6961
Zero-point vibrational energy (Hartree): 0.171451
Internal energy at 0 K (Hartree): -403.100858
Internal energy at 298.15 K (Hartree): -403.092205
Enthalpy at 298.15 K (Hartree): -403.091261
Free energy at 298.15 K (Hartree): -403.134261
Heat capacity at 298.15 K (cal/mol K): 33.154
Atomization energy at 0 K (kcal/mol): -1896.3391005991
Atomization energy at 298.15 K (kcal/mol): -1908.684712665
Atomization enthalpy at 298.15 K (kcal/mol): -1919.946616688
Atomization free energy at 298.15 K (kcal/mol): -1761.051297744