Molecule SMILES: CC1OC2C(O1)C2C#C
Rotational constants A, B, C (GHz): 2.89387, 1.40465, 1.22578
Dipole moment mu (Debye): 0.7938
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1079.3986
Zero-point vibrational energy (Hartree): 0.134251
Internal energy at 0 K (Hartree): -421.771394
Internal energy at 298.15 K (Hartree): -421.76305
Enthalpy at 298.15 K (Hartree): -421.762106
Free energy at 298.15 K (Hartree): -421.804479
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1702.211033832
Atomization energy at 298.15 K (kcal/mol): -1712.084887947
Atomization enthalpy at 298.15 K (kcal/mol): -1721.567803955
Atomization free energy at 298.15 K (kcal/mol): -1586.8322090201