Molecule SMILES: OCC1CC=C(C1)C#C
Rotational constants A, B, C (GHz): 4.21244, 0.86843, 0.80163
Dipole moment mu (Debye): 1.1691
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1449.4752
Zero-point vibrational energy (Hartree): 0.158609
Internal energy at 0 K (Hartree): -385.871838
Internal energy at 298.15 K (Hartree): -385.862699
Enthalpy at 298.15 K (Hartree): -385.861755
Free energy at 298.15 K (Hartree): -385.905945
Heat capacity at 298.15 K (cal/mol K): 34.26
Atomization energy at 0 K (kcal/mol): -1901.5737806771
Atomization energy at 298.15 K (kcal/mol): -1912.726498134
Atomization enthalpy at 298.15 K (kcal/mol): -1923.395406152
Atomization free energy at 298.15 K (kcal/mol): -1773.721331963