Molecule SMILES: CCC(O)C1(C)OC1C
Rotational constants A, B, C (GHz): 2.27464, 1.07141, 0.99248
Dipole moment mu (Debye): 1.0889
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1410.0206
Zero-point vibrational energy (Hartree): 0.201995
Internal energy at 0 K (Hartree): -425.419119
Internal energy at 298.15 K (Hartree): -425.407925
Enthalpy at 298.15 K (Hartree): -425.406981
Free energy at 298.15 K (Hartree): -425.455471
Heat capacity at 298.15 K (cal/mol K): 40.659
Atomization energy at 0 K (kcal/mol): -2107.6364411151
Atomization energy at 298.15 K (kcal/mol): -2121.053211044
Atomization enthalpy at 298.15 K (kcal/mol): -2134.094103082
Atomization free energy at 298.15 K (kcal/mol): -1954.19480289