Molecule SMILES: OCC1(CCCO1)C#C
Rotational constants A, B, C (GHz): 2.1597, 1.47839, 1.17935
Dipole moment mu (Debye): 2.8978
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1147.5052
Zero-point vibrational energy (Hartree): 0.158417
Internal energy at 0 K (Hartree): -422.992238
Internal energy at 298.15 K (Hartree): -422.983137
Enthalpy at 298.15 K (Hartree): -422.982192
Free energy at 298.15 K (Hartree): -423.026577
Heat capacity at 298.15 K (cal/mol K): 34.194
Atomization energy at 0 K (kcal/mol): -1840.4500115141
Atomization energy at 298.15 K (kcal/mol): -1851.6259468041
Atomization enthalpy at 298.15 K (kcal/mol): -1862.294227313
Atomization free energy at 298.15 K (kcal/mol): -1712.4871212161