Molecule SMILES: OC(C#C)C1CCCO1
Rotational constants A, B, C (GHz): 2.91594, 1.19042, 0.91787
Dipole moment mu (Debye): 1.1353
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1284.0455
Zero-point vibrational energy (Hartree): 0.15823
Internal energy at 0 K (Hartree): -422.99048
Internal energy at 298.15 K (Hartree): -422.981187
Enthalpy at 298.15 K (Hartree): -422.980243
Free energy at 298.15 K (Hartree): -423.025159
Heat capacity at 298.15 K (cal/mol K): 34.176
Atomization energy at 0 K (kcal/mol): -1839.3468506921
Atomization energy at 298.15 K (kcal/mol): -1850.402304254
Atomization enthalpy at 298.15 K (kcal/mol): -1861.071212272
Atomization free energy at 298.15 K (kcal/mol): -1711.597313454