Molecule SMILES: OCC1CC(O)C1C#C
Rotational constants A, B, C (GHz): 2.41232, 1.20852, 0.91575
Dipole moment mu (Debye): 2.3518
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1295.3374
Zero-point vibrational energy (Hartree): 0.157297
Internal energy at 0 K (Hartree): -422.972104
Internal energy at 298.15 K (Hartree): -422.962464
Enthalpy at 298.15 K (Hartree): -422.96152
Free energy at 298.15 K (Hartree): -423.006655
Heat capacity at 298.15 K (cal/mol K): 35.854
Atomization energy at 0 K (kcal/mol): -1827.8157453081
Atomization energy at 298.15 K (kcal/mol): -1838.6534532471
Atomization enthalpy at 298.15 K (kcal/mol): -1849.322361265
Atomization free energy at 298.15 K (kcal/mol): -1699.9858869181