Molecule SMILES: OCC1(CCC1O)C#C
Rotational constants A, B, C (GHz): 2.01954, 1.34934, 1.19716
Dipole moment mu (Debye): 0.7365
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1175.6456
Zero-point vibrational energy (Hartree): 0.157334
Internal energy at 0 K (Hartree): -422.9725
Internal energy at 298.15 K (Hartree): -422.962918
Enthalpy at 298.15 K (Hartree): -422.961973
Free energy at 298.15 K (Hartree): -423.00657
Heat capacity at 298.15 K (cal/mol K): 36.22
Atomization energy at 0 K (kcal/mol): -1828.0642388721
Atomization energy at 298.15 K (kcal/mol): -1838.9383423331
Atomization enthalpy at 298.15 K (kcal/mol): -1849.606622842
Atomization free energy at 298.15 K (kcal/mol): -1699.9325486531