Molecule SMILES: COCC1CC1(O)C#C
Rotational constants A, B, C (GHz): 4.21312, 0.76544, 0.73144
Dipole moment mu (Debye): 0.855
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1605.6276
Zero-point vibrational energy (Hartree): 0.155431
Internal energy at 0 K (Hartree): -422.956842
Internal energy at 298.15 K (Hartree): -422.946596
Enthalpy at 298.15 K (Hartree): -422.945652
Free energy at 298.15 K (Hartree): -422.992426
Heat capacity at 298.15 K (cal/mol K): 36.947
Atomization energy at 0 K (kcal/mol): -1818.2387029501
Atomization energy at 298.15 K (kcal/mol): -1828.6961404351
Atomization enthalpy at 298.15 K (kcal/mol): -1839.365048453
Atomization free energy at 298.15 K (kcal/mol): -1691.0570613571