Molecule SMILES: CCOC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.9235, 1.5294, 1.14
Dipole moment mu (Debye): 0.9375
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1104.4451
Zero-point vibrational energy (Hartree): 0.150801
Internal energy at 0 K (Hartree): -347.749315
Internal energy at 298.15 K (Hartree): -347.740362
Enthalpy at 298.15 K (Hartree): -347.739418
Free energy at 298.15 K (Hartree): -347.782986
Heat capacity at 298.15 K (cal/mol K): 32.896
Atomization energy at 0 K (kcal/mol): -1728.5375464181
Atomization energy at 298.15 K (kcal/mol): -1738.917800296
Atomization enthalpy at 298.15 K (kcal/mol): -1748.994339818
Atomization free energy at 298.15 K (kcal/mol): -1609.538622185