Molecule SMILES: OCC1OCC1CC#C
Rotational constants A, B, C (GHz): 3.90455, 0.84983, 0.74488
Dipole moment mu (Debye): 2.0884
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1503.4792
Zero-point vibrational energy (Hartree): 0.157729
Internal energy at 0 K (Hartree): -422.963756
Internal energy at 298.15 K (Hartree): -422.954189
Enthalpy at 298.15 K (Hartree): -422.953244
Free energy at 298.15 K (Hartree): -422.999218
Heat capacity at 298.15 K (cal/mol K): 34.446
Atomization energy at 0 K (kcal/mol): -1822.577300176
Atomization energy at 298.15 K (kcal/mol): -1833.460816272
Atomization enthalpy at 298.15 K (kcal/mol): -1844.129096781
Atomization free energy at 298.15 K (kcal/mol): -1695.319102485