Molecule SMILES: OC1(CCC2OC12)C#C
Rotational constants A, B, C (GHz): 2.65236, 1.50123, 1.32907
Dipole moment mu (Debye): 2.8385
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1024.8
Zero-point vibrational energy (Hartree): 0.134672
Internal energy at 0 K (Hartree): -421.778127
Internal energy at 298.15 K (Hartree): -421.769848
Enthalpy at 298.15 K (Hartree): -421.768904
Free energy at 298.15 K (Hartree): -421.810643
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1706.436051929
Atomization energy at 298.15 K (kcal/mol): -1716.350694129
Atomization enthalpy at 298.15 K (kcal/mol): -1725.833610137
Atomization free energy at 298.15 K (kcal/mol): -1590.7001744961