Molecule SMILES: OCC(O)C1CC1C#C
Rotational constants A, B, C (GHz): 2.72562, 0.98641, 0.84855
Dipole moment mu (Debye): 2.6169
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1405.6527
Zero-point vibrational energy (Hartree): 0.15695
Internal energy at 0 K (Hartree): -422.969176
Internal energy at 298.15 K (Hartree): -422.959364
Enthalpy at 298.15 K (Hartree): -422.95842
Free energy at 298.15 K (Hartree): -423.004214
Heat capacity at 298.15 K (cal/mol K): 36.43
Atomization energy at 0 K (kcal/mol): -1825.9783989561
Atomization energy at 298.15 K (kcal/mol): -1836.708175347
Atomization enthalpy at 298.15 K (kcal/mol): -1847.377083365
Atomization free energy at 298.15 K (kcal/mol): -1698.454137449