Molecule SMILES: CC1(COC1C=O)C#C
Rotational constants A, B, C (GHz): 2.79499, 1.20262, 1.10359
Dipole moment mu (Debye): 3.3602
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1163.3238
Zero-point vibrational energy (Hartree): 0.132327
Internal energy at 0 K (Hartree): -421.773929
Internal energy at 298.15 K (Hartree): -421.764634
Enthalpy at 298.15 K (Hartree): -421.76369
Free energy at 298.15 K (Hartree): -421.808364
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -1703.8017691471
Atomization energy at 298.15 K (kcal/mol): -1713.078862203
Atomization enthalpy at 298.15 K (kcal/mol): -1722.561778211
Atomization free energy at 298.15 K (kcal/mol): -1589.270081485