Molecule SMILES: CC1(CO)OCC1C#C
Rotational constants A, B, C (GHz): 3.06934, 1.13338, 1.00605
Dipole moment mu (Debye): 1.9432
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1238.9711
Zero-point vibrational energy (Hartree): 0.156684
Internal energy at 0 K (Hartree): -422.973987
Internal energy at 298.15 K (Hartree): -422.964337
Enthalpy at 298.15 K (Hartree): -422.963393
Free energy at 298.15 K (Hartree): -423.008732
Heat capacity at 298.15 K (cal/mol K): 35.694
Atomization energy at 0 K (kcal/mol): -1828.9973447551
Atomization energy at 298.15 K (kcal/mol): -1839.828777604
Atomization enthalpy at 298.15 K (kcal/mol): -1850.497685622
Atomization free energy at 298.15 K (kcal/mol): -1701.289223111