Molecule SMILES: OC(COC1CC1)C#C
Rotational constants A, B, C (GHz): 4.46247, 0.79412, 0.73841
Dipole moment mu (Debye): 2.135
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1556.0295
Zero-point vibrational energy (Hartree): 0.156051
Internal energy at 0 K (Hartree): -422.953146
Internal energy at 298.15 K (Hartree): -422.943207
Enthalpy at 298.15 K (Hartree): -422.942263
Free energy at 298.15 K (Hartree): -422.988953
Heat capacity at 298.15 K (cal/mol K): 36.036
Atomization energy at 0 K (kcal/mol): -1815.9194296861
Atomization energy at 298.15 K (kcal/mol): -1826.569512434
Atomization enthalpy at 298.15 K (kcal/mol): -1837.238420452
Atomization free energy at 298.15 K (kcal/mol): -1688.8777226