Molecule SMILES: CC1C(COC1=O)C#C
Rotational constants A, B, C (GHz): 2.98663, 1.26664, 0.93963
Dipole moment mu (Debye): 3.6961
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1210.3109
Zero-point vibrational energy (Hartree): 0.135212
Internal energy at 0 K (Hartree): -421.844504
Internal energy at 298.15 K (Hartree): -421.835837
Enthalpy at 298.15 K (Hartree): -421.834892
Free energy at 298.15 K (Hartree): -421.877974
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -1748.088216822
Atomization energy at 298.15 K (kcal/mol): -1757.7593855301
Atomization enthalpy at 298.15 K (kcal/mol): -1767.2416740291
Atomization free energy at 298.15 K (kcal/mol): -1632.950982975