Molecule SMILES: OCCC1(CC#C)CN1
Rotational constants A, B, C (GHz): 2.54195, 1.08292, 0.87318
Dipole moment mu (Debye): 2.0256
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1374.3098
Zero-point vibrational energy (Hartree): 0.169062
Internal energy at 0 K (Hartree): -403.082647
Internal energy at 298.15 K (Hartree): -403.07266
Enthalpy at 298.15 K (Hartree): -403.071716
Free energy at 298.15 K (Hartree): -403.118033
Heat capacity at 298.15 K (cal/mol K): 36.83
Atomization energy at 0 K (kcal/mol): -1884.9115342001
Atomization energy at 298.15 K (kcal/mol): -1896.4200492601
Atomization enthalpy at 298.15 K (kcal/mol): -1907.681953283
Atomization free energy at 298.15 K (kcal/mol): -1750.8680816921