Molecule SMILES: OC1(CC#C)CCOC1
Rotational constants A, B, C (GHz): 3.19893, 1.13481, 1.03561
Dipole moment mu (Debye): 0.8486
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1219.4075
Zero-point vibrational energy (Hartree): 0.158276
Internal energy at 0 K (Hartree): -422.995449
Internal energy at 298.15 K (Hartree): -422.986423
Enthalpy at 298.15 K (Hartree): -422.985479
Free energy at 298.15 K (Hartree): -423.029544
Heat capacity at 298.15 K (cal/mol K): 34.172
Atomization energy at 0 K (kcal/mol): -1842.4649429131
Atomization energy at 298.15 K (kcal/mol): -1853.6879413781
Atomization enthalpy at 298.15 K (kcal/mol): -1864.356849396
Atomization free energy at 298.15 K (kcal/mol): -1714.3489404191