Molecule SMILES: C#CC1OCC1C1CC1
Rotational constants A, B, C (GHz): 2.36518, 1.33383, 0.94873
Dipole moment mu (Debye): 2.0038
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1265.1961
Zero-point vibrational energy (Hartree): 0.158218
Internal energy at 0 K (Hartree): -385.81538
Internal energy at 298.15 K (Hartree): -385.806491
Enthalpy at 298.15 K (Hartree): -385.805547
Free energy at 298.15 K (Hartree): -385.849928
Heat capacity at 298.15 K (cal/mol K): 32.95
Atomization energy at 0 K (kcal/mol): -1866.1458775551
Atomization energy at 298.15 K (kcal/mol): -1877.455472262
Atomization enthalpy at 298.15 K (kcal/mol): -1888.12438028
Atomization free energy at 298.15 K (kcal/mol): -1738.57016031