Molecule SMILES: OCC1(NC1C#C)C#C
Rotational constants A, B, C (GHz): 2.41649, 1.23035, 0.96061
Dipole moment mu (Debye): 1.9383
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1238.0028
Zero-point vibrational energy (Hartree): 0.121365
Internal energy at 0 K (Hartree): -400.641902
Internal energy at 298.15 K (Hartree): -400.632473
Enthalpy at 298.15 K (Hartree): -400.631529
Free energy at 298.15 K (Hartree): -400.676253
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -1609.025319823
Atomization energy at 298.15 K (kcal/mol): -1617.329773929
Atomization enthalpy at 298.15 K (kcal/mol): -1626.219693932
Atomization free energy at 298.15 K (kcal/mol): -1501.074319044