Molecule SMILES: OCC(O)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.32288, 1.33824, 0.9399
Dipole moment mu (Debye): 2.245
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1228.9285
Zero-point vibrational energy (Hartree): 0.13327
Internal energy at 0 K (Hartree): -458.893272
Internal energy at 298.15 K (Hartree): -458.88403
Enthalpy at 298.15 K (Hartree): -458.883085
Free energy at 298.15 K (Hartree): -458.927286
Heat capacity at 298.15 K (cal/mol K): 34.554
Atomization energy at 0 K (kcal/mol): -1642.0147229711
Atomization energy at 298.15 K (kcal/mol): -1651.324446495
Atomization enthalpy at 298.15 K (kcal/mol): -1660.806734994
Atomization free energy at 298.15 K (kcal/mol): -1526.962830348