Molecule SMILES: CC1(OCC2OC12)C#C
Rotational constants A, B, C (GHz): 2.6994, 1.51559, 1.36488
Dipole moment mu (Debye): 1.9477
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1017.6533
Zero-point vibrational energy (Hartree): 0.134101
Internal energy at 0 K (Hartree): -421.774044
Internal energy at 298.15 K (Hartree): -421.765795
Enthalpy at 298.15 K (Hartree): -421.764851
Free energy at 298.15 K (Hartree): -421.806568
Heat capacity at 298.15 K (cal/mol K): 31.766
Atomization energy at 0 K (kcal/mol): -1703.8739326821
Atomization energy at 298.15 K (kcal/mol): -1713.807400152
Atomization enthalpy at 298.15 K (kcal/mol): -1723.29031616
Atomization free energy at 298.15 K (kcal/mol): -1588.143075321