Molecule SMILES: CC1(OCC1O)C=O
Rotational constants A, B, C (GHz): 2.79055, 1.77485, 1.61491
Dipole moment mu (Debye): 1.0519
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 885.222
Zero-point vibrational energy (Hartree): 0.127419
Internal energy at 0 K (Hartree): -420.862358
Internal energy at 298.15 K (Hartree): -420.853711
Enthalpy at 298.15 K (Hartree): -420.852767
Free energy at 298.15 K (Hartree): -420.896388
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1526.463960693
Atomization energy at 298.15 K (kcal/mol): -1535.257871819
Atomization enthalpy at 298.15 K (kcal/mol): -1544.148419331
Atomization free energy at 298.15 K (kcal/mol): -1420.5492266191