Molecule SMILES: CC#CC1OC(C)C1C
Rotational constants A, B, C (GHz): 3.02509, 0.89102, 0.8284
Dipole moment mu (Debye): 1.7496
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1541.9181
Zero-point vibrational energy (Hartree): 0.179956
Internal energy at 0 K (Hartree): -387.057892
Internal energy at 298.15 K (Hartree): -387.047311
Enthalpy at 298.15 K (Hartree): -387.046367
Free energy at 298.15 K (Hartree): -387.095782
Heat capacity at 298.15 K (cal/mol K): 37.096
Atomization energy at 0 K (kcal/mol): -2017.981720249
Atomization energy at 298.15 K (kcal/mol): -2030.006675216
Atomization enthalpy at 298.15 K (kcal/mol): -2041.861575244
Atomization free energy at 298.15 K (kcal/mol): -1879.13217631