Molecule SMILES: CCC(O)C1OC1(C)C
Rotational constants A, B, C (GHz): 3.15352, 0.85699, 0.82143
Dipole moment mu (Debye): 1.1273
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1580.9745
Zero-point vibrational energy (Hartree): 0.201806
Internal energy at 0 K (Hartree): -425.420912
Internal energy at 298.15 K (Hartree): -425.409705
Enthalpy at 298.15 K (Hartree): -425.408761
Free energy at 298.15 K (Hartree): -425.45746
Heat capacity at 298.15 K (cal/mol K): 40.615
Atomization energy at 0 K (kcal/mol): -2108.761564752
Atomization energy at 298.15 K (kcal/mol): -2122.170177064
Atomization enthalpy at 298.15 K (kcal/mol): -2135.2110691021
Atomization free energy at 298.15 K (kcal/mol): -1955.442918291