Molecule SMILES: OCC1OC(C=C1)C#C
Rotational constants A, B, C (GHz): 3.59554, 1.03241, 0.86409
Dipole moment mu (Debye): 2.5211
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1319.404
Zero-point vibrational energy (Hartree): 0.134616
Internal energy at 0 K (Hartree): -421.782144
Internal energy at 298.15 K (Hartree): -421.773432
Enthalpy at 298.15 K (Hartree): -421.772488
Free energy at 298.15 K (Hartree): -421.816096
Heat capacity at 298.15 K (cal/mol K): 32.346
Atomization energy at 0 K (kcal/mol): -1708.9567555821
Atomization energy at 298.15 K (kcal/mol): -1718.599686385
Atomization enthalpy at 298.15 K (kcal/mol): -1728.082602393
Atomization free energy at 298.15 K (kcal/mol): -1594.121981073