Molecule SMILES: OCC1CN1CCC#C
Rotational constants A, B, C (GHz): 3.16616, 0.80865, 0.70632
Dipole moment mu (Debye): 2.448
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1621.4783
Zero-point vibrational energy (Hartree): 0.168618
Internal energy at 0 K (Hartree): -403.071403
Internal energy at 298.15 K (Hartree): -403.061254
Enthalpy at 298.15 K (Hartree): -403.06031
Free energy at 298.15 K (Hartree): -403.107231
Heat capacity at 298.15 K (cal/mol K): 36.581
Atomization energy at 0 K (kcal/mol): -1877.855823004
Atomization energy at 298.15 K (kcal/mol): -1889.2626816061
Atomization enthalpy at 298.15 K (kcal/mol): -1900.524585629
Atomization free energy at 298.15 K (kcal/mol): -1744.089729474