Molecule SMILES: CC#CC1CCOC1C
Rotational constants A, B, C (GHz): 3.36987, 0.91668, 0.77872
Dipole moment mu (Debye): 1.6666
Isotropic polarizability alpha (Bohr^3): 87.66
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1532.9874
Zero-point vibrational energy (Hartree): 0.181623
Internal energy at 0 K (Hartree): -387.080436
Internal energy at 298.15 K (Hartree): -387.070306
Enthalpy at 298.15 K (Hartree): -387.069362
Free energy at 298.15 K (Hartree): -387.11796
Heat capacity at 298.15 K (cal/mol K): 35.635
Atomization energy at 0 K (kcal/mol): -2032.1282831451
Atomization energy at 298.15 K (kcal/mol): -2044.4362446711
Atomization enthalpy at 298.15 K (kcal/mol): -2056.291144699
Atomization free energy at 298.15 K (kcal/mol): -1893.0490709121