Molecule SMILES: CCC1(O)COCC=C1
Rotational constants A, B, C (GHz): 3.16703, 1.19383, 1.06731
Dipole moment mu (Debye): 1.7561
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1234.47
Zero-point vibrational energy (Hartree): 0.182492
Internal energy at 0 K (Hartree): -424.233255
Internal energy at 298.15 K (Hartree): -424.224173
Enthalpy at 298.15 K (Hartree): -424.223229
Free energy at 298.15 K (Hartree): -424.266734
Heat capacity at 298.15 K (cal/mol K): 35.103
Atomization energy at 0 K (kcal/mol): -1991.347728253
Atomization energy at 298.15 K (kcal/mol): -2004.312691702
Atomization enthalpy at 298.15 K (kcal/mol): -2016.16759173
Atomization free energy at 298.15 K (kcal/mol): -1849.474218443