Molecule SMILES: OCC1COCC1C#C
Rotational constants A, B, C (GHz): 1.89112, 1.5597, 0.92135
Dipole moment mu (Debye): 2.0885
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1258.286
Zero-point vibrational energy (Hartree): 0.158912
Internal energy at 0 K (Hartree): -422.985601
Internal energy at 298.15 K (Hartree): -422.976398
Enthalpy at 298.15 K (Hartree): -422.975454
Free energy at 298.15 K (Hartree): -423.020188
Heat capacity at 298.15 K (cal/mol K): 33.918
Atomization energy at 0 K (kcal/mol): -1836.285234281
Atomization energy at 298.15 K (kcal/mol): -1847.397163653
Atomization enthalpy at 298.15 K (kcal/mol): -1858.066071671
Atomization free energy at 298.15 K (kcal/mol): -1708.477966215