Molecule SMILES: CC(=O)C1(COC1)C#C
Rotational constants A, B, C (GHz): 1.90387, 1.74909, 1.14502
Dipole moment mu (Debye): 3.1544
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1114.5793
Zero-point vibrational energy (Hartree): 0.132487
Internal energy at 0 K (Hartree): -421.783692
Internal energy at 298.15 K (Hartree): -421.774215
Enthalpy at 298.15 K (Hartree): -421.773271
Free energy at 298.15 K (Hartree): -421.818893
Heat capacity at 298.15 K (cal/mol K): 33.591
Atomization energy at 0 K (kcal/mol): -1709.928139514
Atomization energy at 298.15 K (kcal/mol): -1719.091025932
Atomization enthalpy at 298.15 K (kcal/mol): -1728.57394194
Atomization free energy at 298.15 K (kcal/mol): -1595.8771237461